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Multiscale Molecular Modeling
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Global List of Pubblications of MOSE Staff
5992018Karimi M, Marchisio D, Laurini E., Fermeglia M. Pricl S.2018;178, 39-47Chemical Eng. ScienceLink to PDF DocumentBridging the gap across scales: coupling CFD and MD/GCMC in polyurethane foam simulations
6032018Carta A., Sanna G., Briguglio I., Madeddu S., Vitale G., Piras S., Corona P. Peana A.T., Laurini E., Fermeglia M., Pricl S., Serra A., Carta E., Loddo R., Giliberti G.2018; European Journal of Medicinal ChemistryLink to PDF DocumentQuinoxaline derivatives as new inhibitors of coxsackievirus B5
6022018Marson D,. Laurini E., Fermeglia M., Smith D.K., Pricl S.2018; DOI Phase EquilibriaMallard Blue binding to heparin, its SDS micelle-driven de- complexation, and interaction with human serum albumin: A combined experimental/modeling investigation
5982018Laurini E., Fermeglia, M., Pricl S. 2018; 1, 28-49In "Membrane Engineering for the Treatment of Gases ", Drioli E., Barbieri G., Brunetti A. (eds), RCS, 2017, Vol.1, 2nd Ed.Link to PDF DocumentMaterials by design: multiscale molecular modelling for the design of nanostructured membranes
6072018Laurini E., Marson D., Fermeglia M., Pricl S. 2018; 26, 28-38Journal of Computational ScienceLink to PDF DocumentMultimodel approach for accurate determination of industry-drivenproperties for Polymer Nanocomposite Materials.
5962017Ferkl P., Toulec M., Laurini E., Pricl S., Fermeglia M., Aufarth S., Eling B., Settels V., Kosek J.2017, 172, 323-334Chemical Eng. ScienceLink to PDF DocumentMulti-scale modelling of heat transfer in polyurethane foams
5862017Wünsch B, Kokornaczyk A, Schepmann D, Yamaguchi J, Itami K, Laurini E, Fermeglia M, Pricl S2017; 12, 1070-1080 ChemMedChemThiazole-based sigma-1 receptor ligands: Diversity by late-stage C-H arylation of thiazoles, structure affinity and selectivity relationships and molecular interactions
6012017Briguglio I., Laurini E., Pirisi M.A., Piras S., Corona P., Fermeglia M., Pricl S., Carta A.2017;141,460-472European Journal of Medicinal ChemistryTriazolopyridinyl-acrylonitrile derivatives as antimicrotubule agents: Synthesis, in vitro and in silico characterization of antiproliferative activity, inhibition of tubulin polymerization and binding thermodynamics
5972017Laurini E, Posocco P, Fermeglia M, Pricl S2017; 3, 83-112In "Clay-polymer nanocomposites. Morphology, structure, properties and applications", Jlassi K, Chehimi MM, Thomas S (eds.), Elsevier Ltd, 2017 Multiscale molecular modeling of clay-polymer nanocomposites
5952017Laurini E, Marson D, Fermeglia M, Pricl S2017; 244,27-50In "Handbook of experimental Pharmacology", eds. F.J Kim and G.W. Pasternak, Springer 2017Link to PDF Document3D homolgy model of sigma 1 receptor
5872017Colombo C, Belfiore A, Paielli N, De Cecco L, Canevari S, Laurini E, Fermeglia M, Pricl S, Verderio P, Bottelli S, Fiore M, Stacchiotti S, Palassini E, Gronchi A, Pilotti S, Perrone F2017; 11, 1495-1507Molecular Oncologyβ-catenin in desmoid-type fibromatosis: deep insights on the role of T41A and S45F mutations on protein structure and gene expression
5882017Andrieu C, Ziouziou H, Laurini E, Karaki S, Baylot V, Fermeglia M, Dusetti N, Camplo M, Siri O, Pricl S, Katsogiannou M, Rocchi P2017; 8,77317-77329 OncotargetTargeting Hsp27/eIF4E interaction with phenazine compound: a promising alternative for castration-resistant prostate cancer treatment
5892017Perfetti V, Laurini E, Aulic S, Fermeglia M, Riboni R, Lucioni M, Dallera E, Delfanti S, Pugliese L, Latteri FS, Pietrabissa A, Pricl S2017; 8:56158-56167OncotargetMolecular and functional characterization of a new 3’ end KIT juxtamembrane deletion in a duodenal GIST treated with neoadjuvant Imatinib
5712016A. Carta, I. Briguglio, S. Piras, P. Corona, R. Ibba, E. Laurini, M. Fermeglia, S. Pricl, N. Desideri, E.M. Atzori, P. La Colla, G. Collu, I. Delogu, R. Loddo2016;117: 321-334European Journal of Medicinal ChemistryLink to PDF DocumentA combined in silico/in vitro approach unveils common molecular requirements for efficient BVDV RdRp binding of linear aromatic N-polycyclic systems
5732016Zampieri, Daniele; Vio, Luciano; Fermeglia, Maurizio; Pricl, Sabrina; Wünsch, Bernhard; Schepmann, Dirk; Romano, Maurizio; Mamolo, Maria Grazia; Laurini, Erik2016; 121:712-726European Journal of Medicinal ChemistryComputer-assisted design, synthesis, binding and cytotoxicity assessments of new 1-(4-(aryl(methyl)amino)butyl)-heterocyclic sigma 1 ligands
5662016E. Laurini, D. Marson, P. Posocco, M. Fermeglia, S. Pricl2016; 422:18-31Fluid Phase EquilibriaLink to PDF DocumentStructure and binding thermodynamics of viologen-phosphorous dendrimers to human serum albumin: a combined computational/experimental investigation.
5692016Petrescu L., Fermeglia M., Cormos C-C2016; 133: 294-303Journal of Cleaner ProductionLink to PDF DocumentLife Cycle Analysis applied to acrylic acid production process with different fuels for steam generation
5742016Laurini, Erik; Posocco, Paola; Fermeglia, Maurizio; Pricl, Sabrina2016; 15:24-33Journal of Computational ScienceMoDeNa Nanotools: An integrated multiscale simulation workflow to predict thermophysical properties of thermoplastic polyurethanes
5782016Weber, Frauke; Brune, Stefanie; Börgel, Frederik; Korpis, Katharina; Lange, Carsten; Bednarski, Patrick J; Laurini, Erik; Fermeglia, Maurizio; Pricl, Sabrina; Schepmann, Dirk; Wünsch, Bernhard2016; 59:5505-5519Journal of Medicinal ChemistryRigidity versus flexibility: is this an issue in S1 (sigma-1) receptor ligand affinity and activity?
5752016Posocco, P.; Hassan, Y. Mohamed; Barandiaran, I.; Kortaberria, G.; Pricl, S.; Fermeglia, M.2106; 120:7403-7411Journal of Physical Chemistry. C Combined Mesoscale/Experimental Study of Selective Placement of Magnetic Nanoparticles in Diblock Copolymer Films via Solvent Vapor Annealing
5622016Beiranvand Z, Bani F, Kakanejadifard A, Laurini E, Fermeglia M, Pricl S, Adeli M.2016; 6:11266-11277.RSC AdvancesAnticancer drug delivery systems based on specific interactions between albumin and polyglicerol
5702016Chen C, Posocco P., Liu X., Cheng Q.,Laurini E., Zhou J., Liu C., Wang Y., Tang J., Dal Col V., Yu T., Giorgio S., Fermeglia M., Qu F., Liang Z., Rossi J.J., Liu M., Rocchi P., Pricl S., Peng L.2016; 12:3667-3676SmallLink to PDF DocumentMastering Dendrimer Self-Assembly for Effi cient siRNA Delivery: From Conceptual Design to In Vivo Effi cient Gene Silencing
5722016Z. Posel, P. Posocco, M. Lısal, M. Fermeglia, S. Pricl2016; 12:3600-3611Soft MatterLink to PDF DocumentHighly grafted polystyrene/polyvinylpyridine polymer gold nanoparticles in a good solvent: effects of chain length and composition
5542015Briguglio I, Loddo R, Laurini E, Fermeglia M, Piras S, Corona P, Giunchedi P, Gavini E, Sanna G, Giliberti G, Ibba C, Farci P, La Colla P, Pricl S, Carta A.2015; 105:63-79.European Journal of Medicinal ChemistrySynthesis, citotoxicity and antiviral evaluation of new sereis of imidazo[4,5-g]quinoline and pyrido[2,3-g]quinoxalinone derivatives
5402015Zampieri D,, Laurin E, Vio L, Fermeglia M, Pricl S, Wuensch B, Schepmann D, Mamolo MG.,2015;90:797-808.European Journal of Medicinal ChemistryImproving selectivity preserving affinity: New piperidine-4-carboxamide derivatives as effective sigma-1-ligands.
5392015Rossi D, Marra A, Rui M, Laurini E, Fermeglia M, Pricl S, Schepmann D, Wuensch B, Peviani M, Curti D, Collina S.,2015,6,138-146.MedChemCommA step forward in the sigma enigma: a role for chirality in the sigma1 receptor–ligand interaction?
5312015Pricl S, Cortelazzi B, Dal Col V, Marson D, Laurini E, Fermeglia M, Licitra L, Pilotti S, Bossi P, Perrone F2015;9(2):389-397.Molecular OncologySmoothened (SMO) receptor mutations dictate resistance to vismodegib in basal cell carcinoma
5452015Brambilla L, Genini D, Laurini E, Merulla J, Perez L, Fermeglia M, Carbone GM, Pricl S, Catapano CV2015;9(6):1194-1206.Molecular OncologyHitting the right spot: Mechanism of action of OPB-31121, a novel and potent inhibitor of the Signal Transducer and Activator of Transcription 3 (STAT3)
5322015Marson D, Laurini E, Poocco P, Fermeglia M, Pricl S2015;7(9):3876-3887.NanoscaleLink to PDF DocumentCationic carbosilane dendrimers and oligonucleotide binding: an energetic affair
5412015Wei T, Chen C, Liu J, Liu C, Posocco P, Liu X, Cheng Q, Huo S, Liang Z, Fermeglia M, Pricl S, Liang X, Rocchi P, Peng L.2015;112(10):2978-2983.Proceedings of the National Academy of Science (PNAS)Link to PDF DocumentAnticancer drug nanomicelles formed by self-assembling amphiphilic dendrimer to combat cancer drug resistance.
5282014Liu X, Zhou J, Yu T, Chao Chen C, Cheng Q, Sengupta K, Huang Y, Li H, Cheng Liu C, Yang Wang Y, Posocco P, Wang M, Cui Q, Giorgio S, Fermeglia M, Qu F, Pricl S, Shi Y, Liang Z, Rocchi P, Rossi JJ,Peng L2014;53(44):11822-11827.Angewandte ChemieAdaptive amphiphilic dendrimer based nanoassemblies as robust and versatile siRNA delivery systems
5232014Brune S, Schepmann D, Klempnauer K-H, Marson D, Dal Col V, Laurini E, Fermeglia M, Wünsch B, Pricl S2014;53(18):2993-3003.BiochemistryThe sigma enigma: in silico/in vitro site directed mutagenesis studies unveil σ1 receptor ligand binding.
5192014Zampieri D, Laurini E, Vio L, Golob S, Fermeglia M, Pricl S, Mamolo MG.2014;24(4):1021-5. Bioorganic & Medicinal Chemistry LettersSynthesis and receptor binding studies of some new arylcarboxamide derivatives as sigma-1 ligands.
5262014Bromfield SM, Posocco P, Fermeglia M, Tolosa J, Herreros-López A, Pricl S, Rodríguez-López J, Smith DK.2014;20(31):9666-74.Chemistry - A European JournalShape-persistent and adaptive multivalency: rigid transgeden (TGD) and flexible PAMAM dendrimers for heparin binding.
5292014Posocco P., Pricl S., Fermeglia M.2014; “Sol-Gel Nanocomposites. Advances in Sol-Gel Derived Materials and Technologies””, Eds: Massimo Guglielmi, Guido Kickelbick, Alessandro Martucci, Springer 2014Modelling and Simulation of Sol-Gel Nanocomposites
5242014Wang Y, Liu X, Laurini E, Posocco P, Ziarelli F, Fermeglia M, Qu F, Pricl S, Zhang C-C-,Peng L 2014;12(26):4723-4729.Organic & Biomolecular ChemistryLink to PDF DocumentMimicking 2-oxoglutaric acid signalling function using molecular probes: insights from structural and functional investigations
5132014Barnard A., Posocco P., Fermeglia M., Tschiche A., Calderon M., Pricl S., Smith D.K.2014;12:446-55. Organic & Biomolecular ChemistryDouble-degradable responsive self-assembled multivalent arrays - temporary nanoscale recognition between dendrons and DNA
5182014Gibbons DL, Pricl S, Posocco P, Laurini E, Fermeglia M, Sun H, Talpaz M, Donato N, Quintás-Cardama A.2014;111(9):3550-5.Proceedings of the National Academy of Science (PNAS)Molecular dynamics reveal BCR-ABL1 polymutants as a unique mechanism of resistance to PAN-BCR-ABL1 kinase inhibitor therapy.
4952013Rossi D, Pedrali A, Gaggeri R, Marra A, Pignataro L, Laurini E, Dal Col V, Fermeglia M, Pricl S, Schepmann D, Wünsch B, Peviani M, Curti D, Collina S.2013;21(9):2577-86.Bioorganic & Medicinal ChemistryIdentification of RC-33 as a potent and selective σ1 receptor agonist potentiating NGF-induced neurite outgrowth in PC12 cells. Part 2: g-scale synthesis, physicochemical characterization and in vitro metabolic stability
4992013Bromfield SM, Posocco P, Fermeglia M, Pricl S, Rodriguez-Lopez J, Smith DK2013;49(42):4830-2.Chemical CommunicationsLink to PDF DocumentA simple new competition assay for heparin binding in serum applied to multivalent PAMAM dendrimers
5082013Rossi D, Pedrali A, Gaggeri R, Marra A, Pignataro L, Laurini E, Dal Col V, Fermeglia M, Pricl S, Schepmann D, Wünsch B, Peviani M, Curti D, Collina S.2013;8(9):1514-27.ChemMedChemChemical, pharmacological, and in vitro metabolic stability studies on enantiomerically pure RC-33 compounds: promising neuroprotective agents acting as σ1 receptor agonists
5112013Fermeglia M., Posocco P., Pricl S.2013;20(6):379-94.Composite InterfacesNano tools for macro problems: Multiscale molecular modeling of nanostructured polymer systems
4932013Posocco P., Pricl S., Fermeglia M.1:95-128 (2013)In "Modeling and Prediction of Polymer Nanocomposite Properties" edited by Vikas Mittal, Wiley-VCH Verlag GmbH & CoMultiscale Modeling Approach for Polymeric Nanocomposites
4922013Bromfield SM, Barnard A, Posocco P, Fermeglia M, Pricl S, Smith DK2013;135(8):2911–4.Journal of the American Chemical SocietyLink to PDF DocumentMallard Blue – A High-Affinity Selective Heparin Sensor which Operates in Highly-Competitive Media
4962013Conca E, Miranda C, Dal Col V, Fumagalli E, Pelosi G, Mazzoni M, Fermeglia M, Laurini E, Pierotti MA, Pilotti S, Greco A, Pricl S, Tamborini E.2013;7(4):756-62.Molecular OncologyAre two better than one? A novel double-mutant KIT in GIST that responds to Imatinib
5042013Laurini E, Posocco P, Fermeglia M, Gibbons DL, Quintás-Cardama A, Pricl S.2013;7(5):968-75. Molecular OncologyThrough the open door: Preferential binding of dasatinib to the active form of BCR-ABL unveiled by in silico experiments
5052013Posocco P, Liu X, Laurini E, Marson D, Chen C, Liu C, Fermeglia M, Rocchi P, Pricl S, Peng L.2013;10(8):3262-73. Molecular PharmaceuticsImpact of siRNA overhangs for dendrimer-mediated siRNA delivery and gene silencing
5092013X. Liu, Y. Wang, E. Laurini, P. Posocco, H. Chen, F. Ziarelli, A. Janicki, F. Qu,M. Fermeglia, S.Pricl, C.-C. Zhang. L.Peng 2013,15(18):4662-5. Organic LettersLink to PDF DocumentStructural requirements of 2‑oxoglutaricacid analogues to mimic its signaling function
5122013Ottaviani M.F., Cangiotti M., Fattori A., Coppola C., Posocco P., Laurini E., Liu X., Liu C., Fermeglia M., Peng L., Pricl S.2014;16(2):685-94.Physical Chemistry Chemical PhysicsCopper(ii) binding to flexible triethanolamine-core PAMAM dendrimers: a combined experimental/in silico approach
4902013Posel Z., Posocco P., Fermeglia M., Lisal M., Pricl S.2013;9:2936-46. Soft MatterModeling hierarchically structured nanoparticle/diblock copolymer systems
4672012Nieto DR, Santese F, Toth R, Posocco P, Pricl S, Fermeglia M2012, 4 (6), 2855–2859.ACS Applied Materials and InterfacesLink to PDF DocumentSimple, Fast, and Accurate In silico Estimations of Contact Angle, Surface Tension, and Work of Adhesion of Water and Oil Nanodroplets on Amorphous Polypropylene Surfaces.
4792012Posocco P, Gentilini C, Bidoggia S, Pace A, Franchi P, Lucarini M, Fermeglia M, Pricl S, Pasquato L.2012, 6(8):7243-53.ACS NanoLink to PDF DocumentSelf-Organization of Mixtures of Fluorocarbon and Hydrocarbon Amphiphilic Thiolates on the Surface of Gold Nanoparticles.
4772012Yi Xia, Stephane Viel, Yang Wang, Fabio Ziarelli, Erik Laurini, Paola Posocco, Maurizio Fermeglia, Fanqi Qu, Sabrina Pricl, Ling Peng2012;48(36):4284-6.Chemical CommunicationsRationalizing the F...S Interaction Discovered within a Tetrafluorophenylazido-containing Bola-Phospholipid
4842012Posocco P, Laurini E, Col VD, Marson D, Karatasos K, Fermeglia M, Pricl S.2012;19:5062-87.Current Medicinal ChemistryLink to PDF DocumentTell Me Something I Do Not Know. Multiscale Molecular Modeling of Dendrimer/Dendron Organization and Self-Assembly In Gene Therapy.
4612012Toth R., Santese F., Pereira S.P., Romero-Nieto D., Pricl S., Fermeglia M., Posocco P.2012, 22, 5398-5409.Journal of Materials ChemistryLink to PDF DocumentSize and shape matter! A multiscale molecular simulation approach to polymer nanocomposites
4872012Laurini E, Marson D, Dal Col V, Fermeglia M, Mamolo MG, Zampieri D, Vio L, Pricl S.2012;9(11):3107-26.Molecular PharmaceuticsAnother brick in the wall. Validation of the σ1 receptor 3D model by computer-assisted design, synthesis, and activity of new σ1 ligands
4762011Erik Laurini, Valentina Dal Col, Maria Grazia Mamolo, Daniele Zampieri, Paola Posocco, Maurizio Fermeglia, Luciano Vio, Sabrina Pricl2011;2:834-839.ACS Medicinal Chemistry LettersLink to PDF DocumentHomology Model and Docking-Based Virtual Screening for Ligands of the sigma 1 Receptor.
4732011Liu X, Wu J, Yammine M, Zhou J, Posocco P, Viel S, Liu C, Ziarelli F, Fermeglia M, Pricl S, Victorero G, Nguyen C, Erbacher P, Behr JP, Peng L.22:2461-73 (2011)Bioconjugate ChemistryLink to PDF DocumentStructurally flexible triethanolamine core PAMAM dendrimers are effective nanovectors for DNA transfection in vitro and in vivo to the mouse thymus
4912011Fermeglia M., Toma L., Longo G.2011, pp 165-176, ISBN-10: 1845645103 | ISBN-13: 978-1845645106 In "Ecosystems and Sustainable Development VIII " Y. Villacampa (Author, Editor), C. A. Brebbia (Author, Editor), 2011Process sustainability prediction: a computer aided design tool for the sustainable industrial development.
4602011Pereira S.P, Scocchi G., Toth R., Posocco P., Romero-Nieto D., Pricl S., Fermeglia M.3:151-176(2011) Journal of Multiscale ModellingLink to PDF DocumentMultiscale modeling of polymer/clay nanocomposites
4572011Jones S..P, Gabrielson N.P., Wong C.H., Chow H.F., Pack D.W., Posocco P., Fermeglia M., Pricl S., Smith D.K.8:416-29 (2011)Molecular PharmaceuticsLink to PDF DocumentHydrophobically Modified Dendrons: Developing Structure-Activity Relationships for DNA Binding and Gene Transfection
4752011Liu X, Chen H, Laurini E, Wang Y, Dal Col V, Posocco P, Ziarelli F, Fermeglia M, Zhang CC, Pricl S, Peng L.2011;13:2924-7.Organic LettersLink to PDF Document2-difluoromethylene-4-methylenepentanoic acid, a paradoxical probe able to mimic the signaling role of 2-oxoglutaric acid in cyanobacteria.
4482010Giliberti G., Ibba C., Marongiu E., Loddo R., Tonelli M., Boido V., Laurini E., Posocco P., Fermeglia M., Pricl S.18:6055-6068 (2010)Bioorganic & Medicinal ChemistryLink to PDF DocumentSynergistic experimental/computational studies on arylazoenamine derivatives that target the bovine viral diarrhea virus RNA-dependent RNA polymerase
4362010Tonelli M., Boido V., La Colla P., Loddo R., Posocco P., Paneni M.S., Fermeglia M., Pricl S.18:2304-2316 (2010)Bioorganic & Medicinal ChemistryLink to PDF DocumentPharmacophore modeling, resistant mutant isolation, docking, and MM-PBSA analysis: Combined experimental/computer-assisted approaches to identify new inhibitors of the bovine viral diarrhea virus (BVDV)
4392010Laurini E., Zampieri D., Mamolo M.G., Vio L., Zanette C., Florio C., Posocco P., Fermeglia M., Pricl S.20:2954-2957 (2010)Bioorganic & Medicinal Chemistry LettersLink to PDF DocumentA 3D-Pharmacophore Model for sigma-2 Receptors Based on a Series of Substituted Benzo[d]oxazol-2(3H)-one Derivatives
4462010S. Pricl,D. L. Gibbons,P. Posocco,E. Laurini,M. Fermeglia,H. M. Kantarjian,M. Talpaz,J. Cortes,M. Young,H. Sun,L. F. Peterson,N. Donato,A. Quintas-Cardama116-21:1392-1393 (2010)BloodThe Novel BCR-ABL1 V304D Mutation Induces Pan-Tyrosine Kinase Inhibitor Resistance by a Unique Kinase Lateral Escape Mechanism and Is Associated with Very Poor Prognosis In Patients (PTS) with Chronic Myeloid Leukemia (CML)
4472010Piscitelli F., Posocco P., Toth R., Fermeglia M., Pricl S., Mensitieri G., Lavorgna M.351:108-115 (2010)Journal of Colloid and Interface ScienceLink to PDF DocumentSodium Montmorillonite silylation: unexpected effect of the aminosilane chain length
4442010Posocco P., Fermeglia M., Pricl S.20:7742-7753 (2010)Journal of Materials ChemistryLink to PDF DocumentMorphology prediction of block copolymers for drug delivery by mesoscale simulations
4492010Posocco P., Posel Z., Fermeglia M., Lisal M., Pricl S.20:10511-10520 (2010)Journal of Materials ChemistryLink to PDF DocumentA molecular simulation approach to the prediction of the morphology of self-assembled nanoparticles in diblock copolymers
3842010Cosoli P., Fermeglia M., Ferrone M.,19: 72-87 (2010)Journal of Soil and Sediment ContaminationMolecular Simulation of Atrazine Adhesion and Diffusion in a Saturated Sand Model, Journal of Soil and Sediment Contamination
3772009Fermeglia M., Longo G., Toma L.55: 1065-1078 (2009)AIChE JournalLink to PDF DocumentComputer aided design for sustainable industrial processes: specific tools and applications
3992009Zampieri D., Mamolo M.G., Laurini E., Fermeglia M., Posocco P., Pricl S., Banfi E., Scialino G., Vio, L.17:4693-4707(2009)Bioorganic & Medicinal ChemistryLink to PDF DocumentAntimycobacterial activity of new 3,5-disubstituted 1,3,4-oxadiazol-2(3H)-one derivatives. Molecular modeling investigations.
4002009Tonelli M., Vazzana I., Tasso B., Boido V., Sparatore F., Fermeglia M., Paneni M.S., Posocco P., Pricl S., La Colla P., Ibba C., Secci B., Collu G., Loddo, R.17:4425-4440(2009)Bioorganic & Medicinal ChemistryLink to PDF DocumentAntiviral and cytotoxic activities of aminoarylazo compounds and aryltriazene derivatives.
3982009Scocchi G,;Posocco P., Handgraaf J.W., Fraaije J.G.E.M., Fermeglia M., Pricl, S.15:7586-7592(2009)Chemistry - A European JournalLink to PDF DocumentA complete multiscale modelling approach for polymer-clay nanocomposites.
4062009Fermeglia M., Pricl S.33:1701-1710 (2009)Computers & Chem.EngLink to PDF DocumentMultiscale molecular modeling in nanostructured material design and process system engineering
4372009Carta A., Pricl S., Piras S., Fermeglia M., La Colla,P., Loddo R.44:5117-5122 (2009)European Journal of Medicinal ChemistryLink to PDF DocumentActivity and molecular modeling of a new small molecule active against NNRTI-resistant HIV-1 mutants
3862009Fermeglia M., Pricl S.1: 261-270 (2009)In "IUTAM Symposium on Modelling Nanomaterials and Nanosystems", edited by Pyrz R. and Rauhe J.C., Springer-Verlag, Berlin, D (2009)Link to PDF DocumentMultiscale molecular Mmdelling of dispersion of nanoparticles in polymer systems of industrial interest
4242009Zampieri D., Mamolo M., Laurini E., Florio C., Zanette C., Fermeglia M., Posocco P., Paneni M.S., Pricl S., Vio, L. 52: 5380-5393 (2009)Journal of Medicinal ChemistryLink to PDF DocumentSynthesis, Biological Evaluation and Three-Dimensional in Silico Pharmacophore Model for σ1 Receptor Ligands Based on a Series of Substituted Benzo[d]oxazol-2(3H)-one Derivatives
3662009Negri T., Pavan G.M., Virdis E., Greco A., Fermeglia M., Pricl S., Pierotti M.A., Pilotti S., Tamborini E.101: 194-204 (2009)Journal of National Cancer InstituteLink to PDF DocumentT670X KIT mutations in gastrointestinal stromal tumors: making sense of missense.
4342009Toth R., Voorn D.-J., Handgraaf J.-W., Fraaije J.G.E.M., Fermeglia M., Pricl S., Posocco P.42:8260-8270 (2009)MacromoleculesLink to PDF DocumentMultiscale computer simulation studies of water-based montmorillonite/poly(ethylene oxide) nanocomposites
4382009Conca E., Negri T., Gronchi A., Fumagalli E., Tamborini E., Pavan G.M., Fermeglia M., Pierotti M. A., Pricl S., Pilotti S.8:2491-2495 (2009)Molecular Cancer TherapeuticsActivate and resist: L576P-KIT in GIST
3932008Fermeglia M., Maly M., Posocco P., Pricl S.54: 265-269 (2008)Advances in Science and TechnologyLink to PDF DocumentMultiscale Molecular Modeling of Hybrid Organic-Inorganic Nanocomposites of Type I and II
3942008Posocco P., Pavan G., Scocchi G., Handgraaf J.W., Malek A., Maly M., Fermeglia M., Fraaije J., Catapano V., Danani A., Pricl S.57: 154-159 (2008)Advances in Science and TechnologyLink to PDF DocumentBase Invaders. Coupling Experiments and Multiscale Modeling of Dendrimer-Based siRNA Delivery Agents
3872008Tonelli M., Boido V., Canu C., Sparatore A., Sparatore F., Paneni M.S., Fermeglia M., Pricl S., La Colla P., Casula L., Ibba C., Collu D., Loddo R.16: 8446-8465 (2008)Bioorganic & Medicinal ChemistryLink to PDF DocumentAntimicrobial and cytotoxic arylazoenamines. Part III: Antiviral activity of selected classes of arylazoenamines.
3682008Mazzei M., Nieddu E., Mielea M., Balbia, A., Ferrone M., Fermeglia M., Mazzei M.T., Pricl S., LaColla P., Marongiu F., Ibba C., Loddo R.16:2591-2605 (2008)Bioorganic & Medicinal ChemistryLink to PDF DocumentActivity of Mannich bases of 7-hydroxycoumarin against Flaviviridae
4262008Angusti A., Manfredini S., Durini E., Ciliberti N., Vertuani S., Solaroli N., Pricl S., Ferrone M., Fermeglia M., Loddo R., Secci B., Visioli A., Sanna T., Collu G., Pezzullo M., La Colla P.56: 423-432 (2008)Chemical and Pharmaceutical BulletinDesign, synthesis and anti flaviviridae activity of N6-, -O- and 5 O-substituted adenine nucleoside analogs
2852008Fermeglia M, Pricl S.5: 135-147 (2008)Enciclopedia degli Idrocarburi - Istituto TreccaniLink to PDF DocumentFonti di dati termofisici: banche dati e metodi predittivi
3602008Fermeglia M., Longo G., Toma L.27: 373-383 (2008)Environmental ProgressLink to PDF DocumentCOWAR: A CAPE OPEN Software Module for the Evaluation of Process Sustainability
3832008Fermeglia M1: 637-654 (2008)In "Hydrogen Technology", edited by Aline Leon, Springer-Verlag, Berlin, D (2008)Hydrogen Technology: Environmental Scope
3952008Fermeglia M., Pricl S.1: 225-242 (2008)In 'Chemical Engineering Greetings to prof. Eliseo Ranzi' edited by M. Dente, AIDIC Milano, 2008Multiscale molecular modeling for the design of nanostructured materials
3612008Maly M., Posocco P., Pricl S., Fermeglia M.47: 5023-5038 (2008)Industrial & Engineering Chemistry ResearchLink to PDF DocumentSelf-Assembly of Nanoparticle Mixtures in Diblock Copolymers: Multiscale Molecular Modeling
3692008Mensitieri G., Larobina D., Guerra G., Venditto V., Fermeglia M., Pricl S.46:8-15 (2008)Journal of Polymer Science, Part B: Polymer PhysicsLink to PDF DocumentChloroform sorption in nanoporous crystalline and amorphous phases of syndiotactic polystyrene.
3432008Cosoli P., Scocchi G., Pricl S., Fermeglia M.107: 169-179 (2008)Microporous and Mesoporous MaterialsLink to PDF DocumentMany-scale molecular simulation for ABS-MMT nanocomposites: upgrading of industrial scraps
3672008Maly M., Posocco P., Fermeglia M., Pricl S34: 1215-1236 (2008)Molecular SimulationLink to PDF DocumentScripting approach in hybrid organic-inorganic condensation simulation: the GPTMS proof-of-concept.
3732008Cosoli P., Fermeglia M., Ferrone M.34: 1231-1327 (2008)Molecular SimulationLink to PDF DocumentGCMC Simulations in Zeolite MFI and Activated Carbon for Benzene Removal from Exhaust Gaseous Streams
3652008Pricl S., Pavan G.M., Negri T., Fermeglia M., Pierotti M.A., Pilotti S., Tamborini E.xx:xx-xx (2008)OncogeneThe long and winding road of the KIT juxtamembrane (JXM) domain
3922008Martin L., Kortaberria G., Vazquez A., Fermeglia M., Martinelli L., Sinesi S., Jimeno A., de la Caba K., Mondragon I.29: 782-790 (2008)Polymer CompositesLink to PDF DocumentA comparative study of nanocomposites based on a recycled poly(methyl methacrylate) matrix containing several nanoclays.
3712008Cosoli P., Ferrone M., Pricl S., Fermeglia M.145:86-92 (2008)The Chemical Engineering JournalLink to PDF DocumentHydrogen sulphide removal from biogas by zeolite adsorption-part I: GCMC molecular simulations
3722008Cosoli P., Ferrone M., Pricl S., Fermeglia M.145:93-99 (2008)The Chemical Engineering JournalLink to PDF DocumentHydrogen sulphide removal from biogas by zeolite adsorption-part II: a MD simulation
3702007Zampieri D., Mamolo M.G., Vio L., Banfi E., Scialino G., Fermeglia M., Ferrone M., Pricl S.15:7444-7458 (2007)Bioorganic & Medicinal ChemistryLink to PDF DocumentSynthesis, antifungal and antimycobacterial activities of new bis-imidazole derivatives, and prediction of their binding to P45014DM by molecular docking and MM/PBSA method.
3372007Carta A., Loriga M., Paglietti G., Ferrone M., Fermeglia M., Pricl S., Sanna T., Ibba C., La Colla P., Loddo R.15: 1914-1927 (2007)Bioorganic & Medicinal ChemistryLink to PDF DocumentDesign, synthesis and preliminary in vitro and in silico antiviral activity of [4,7]phenantrolines and 1-oxo-1,4-dihydro-[4,7]phenantrolines against a single-stranded positive sense RNA genome viruses
3582007Fermeglia M., Longo G,. Toma L.9: 761-766 (2007)Chemical Engineering TransactionLink to PDF DocumentDevelopment of a Process Sustainable Prediction (PSP) framework
3592007Fermeglia M., Parenzan M.9: 235-240 (2007)Chemical Engineering TransactionLink to PDF DocumentCape Open interface revisited in term of class-based framework: an implementation in .NET.
3442007Cosoli P., Fermeglia M., Ferrone M., Posocco P., Pricl S., Scocchi G.9: 89-94 (2007)Chemical Engineering TransactionLink to PDF DocumentNew materials from multiscale modelling procedures: properties prediction and customisation of polymeric nanocomposites
3522007Scocchi G., Posocco P., Danani A., Pricl S., Fermeglia M.261:366-374 (2007)Fluid Phase EquilibriaLink to PDF DocumentTo the nanoscale and beyond! Multiscale molecular modelling of polymer-clay nanocomposites
3142007Cosoli P., Ferrone M., Pricl S., Fermeglia M.7: 228-243 (2007)International Journal of Enviromental Technology and managementGrand canonical Monte Carlo simulations for VOCs adsorption in non-polar zeolites
3482007Scocchi G., Posocco P., Fermeglia M., Pricl S.111: 2143-2151 (2007)Journal of Physical Chemistry BLink to PDF DocumentPolymer-Clay Nanocomposites: A Multiscale Molecular Modeling Approach
3492007Posocco P., Ferrone M., Fermeglia M., Pricl S.40: 2257-2266 (2007)MacromoleculesLink to PDF DocumentBinding at the core. Computational study of structural and ligand binding properties of naphthiridine based dendrimers
4272007Carta A., Loriga M., Piras S., Paglietti G., Ferrone M., Fermeglia M., Pricl S., La Colla P., Collu G., Sanna T., Loddo R.3: 520-532 (2007)Medicinal ChemistrySynthesis and anti-picornaviridae in vitro activity of a new class of helicase inhibitors the N,N bis[4-(1H(2H)-benzotriazol-1(2)-yl)phenyl] alkyldicarboxamides
3252007Fermeglia M., Pricl S.58:187-199 (2007)Progress in Organic CoatingsLink to PDF DocumentMultiscale modeling for polymer systems of industrial interest
3052006Pricl S., Ferrone M., Cosoli P., Paneni M.S., Fermeglia M., Cosentino C., Amato F., Cheng M.C.C., Ferrari M.53: 79-84 (2006)Advances in Science and TechnologyLink to PDF DocumentRelease of Proteins from Nanochannel Delivery Systems: a Coupled Many-Scale Simulation - Experimental Investigation
3062006Fermeglia M., Ferrone M., Cosoli P., Paneni M.S., Venica R., Sinesi S., Posocco P., Martinelli L.51: 134-139 (2006)Advances in Science and TechnologyLink to PDF DocumentMany-scale simulation of ABS/PC blends for the automotive industry
3132006Toth R., Ferrone M., Miertus S., Chiellini E., Fermeglia M., Pricl S.7: 1714-1719 (2006)BiomacromoleculesLink to PDF DocumentStructure and energetics of biocompatible polymer nanocomposite sistems: a molecular dynamics study
3182006Pricl S., Ferrone M., Fermeglia M., Amato F., Cosentino C., Cheng M.M.C., Walczak R., Ferrari M.8: 277-290 (2006)Biomedical MicrodevicesLink to PDF DocumentMultiscale modeling of protein transport in silicon membrane nanochannels. Part 1. Derivation of molecular parameters from computer simulations
3192006Pricl S., Ferrone M., Fermeglia M., Amato F., Cosentino C., Cheng M.M.C., Walczak R., Ferrari M.8: 291-298 (2006)Biomedical MicrodevicesLink to PDF DocumentMultiscale modeling of protein transport in silicon membrane nanochannels. Part 2. From molecular parameters to a predictive continuum diffusion model
3382006Fermeglia M., Braiuca P., Gardossi L., Pricl S., Halling P.J.22: 1146-1152 (2006)Biotechnology ProgressLink to PDF DocumentIn Silico Prediction of Medium Effects on Esterification Equilibrium Using the COSMO-RS Method
3122006Scialino G., Banfi E., Zampieri D., Mamolo M., Vio L., Ferrone M., Fermeglia M., Paneni M.S., Pricl S.58: 76-84 (2006)Journal of Antimicrobial ChemoterapyLink to PDF DocumentAntifungal and antimycobacterial activity of new imidazole and triazole derivatives. A combined and computational approach
3082006Donolo G., De Simon G., Fermeglia M.158: 1282-1289 (2006)Journal of Power SourcesLink to PDF DocumentSteady state dimulation of energy production from biomass by molten carbonate fuel cells.
3402006Carta A., Loriga G., Pirasa S., Paglietti G., La Colla P., Collu G., Piano M.A., Loddo R., Ferrone M., Fermeglia M., Pricl S.2: 577-589 (2006)Medicinal ChemistryLink to PDF DocumentSynthesis and in vitro evaluation of the anti-viral activity of N-[4-(1H(2H)-benzotriazol-1(2)-yl)phenyl]alkylcarboxamides
3112006Ferrone M., Perrone F., Tamborini E., Paneni M.S., Fermeglia M., Suardi S., Pastore E., Delia D., Pierotti M.A., Pricl S., Pilotti S.5(6):1467-73 (2006)Molecular Cancer TherapeuticsLink to PDF DocumentFunctional analysis and molecular modelling show a preserved wild type activity of p53 C238Y
3002006Tamborini E., Pricl S., Negri T., Lagonigro M.S., Miselli F., Greco A., Gronchi A., Casali P., Ferrone M., Fermeglia M., Pierotti M.A., Pilotti S.25: 6140-6146 (2006)OncogeneLink to PDF DocumentFunctional analyses and Molecular modeling of two c-Kit mutations responsible for Imatinib secondary resistance in GIST patients
3232006Fermeglia M., Cosoli P., Ferrone M., Piccarolo S., Mensitieri G., Pricl S.47:5979-5989 (2006)PolymerLink to PDF DocumentPET/PEN Blends of Industrial Interest as Barrier Materials Part I: Many-Scale Molecular Modeling of PET/PEN Blends.
3202006Fermeglia M., Longo G., Toma L.Stampato in proprioA CAPE OPEN implementation of Waste Reduction (WAR) algorithm for the evaluation of sustainability of industrial processes
2862005Mamolo M.G., Zampieri D., Vio L., Fermeglia M., Ferrone M., Pricl S., Scialino G., Banfi E.13: 3797-3809 (2005)Bioorganic & Medicinal ChemistryLink to PDF DocumentAntimycobacterial activity of new 3-substituted 5-(pyridin-4-yl)-3H-1,3,4-oxadiazol-2-one and 2-thione derivatives. Preliminary molecular modelling investigations
3092005Fermeglia M., De Simon G., Donolo G.8: 227-232 (2005)Chemical Engineering TransactionLink to PDF DocumentEnergy production from biomass gasification by molten carbonate fuel cells: process simulation
2932005Pricl S., Ferrone M., Paneni M.S., Fermeglia M.,Tamborini E., Negri T., Lagonigro M.S., Miselli F., Greco A., Pierotti M.A., Pilotti S.11: 9032s (2005)Clinical Cancer ResearchLink to PDF DocumentT670X kit mutations in gastrointestinal stromal tumors: making sense of missense
2542005Fermeglia M, Cudicio A., DeSimon G., Longo G., Pricl S.5:66-79 (2005)Fuel cells: from Fundamentals to SystemsLink to PDF DocumentProcess simulation for molten carbonate fuel cells.
3032005Ferrone M., Pricl S., Fermeglia M., Paneni M.S., Angusti A., Ciliberti N., Buzzoni L., Durini E., Vertuani S., Manfredini S., Loddo R., La Colla P.1: 32-33 (2005)Global Antiviral JournalLink to PDF DocumentThree-dimensional Pharmacophore Modeling of Hindered Nucleoside Analogs (HNAs) as Inhibitors of the Hepatitis C virus NS5B Polymerase
3042005Pricl S., Fermeglia M., Ferrone M., Paneni M.S., Cosoli P., Costi R., Roux A., Artico M., Di Santo R.1: 36-37 (2005)Global Antiviral JournalLink to PDF DocumentNovel Aryl Diketo Acids (ADKs) as Inhibitors of Hepatitis C Virus NS5b RNA-Dependent RNA-Polymerase: Better Understanding Through Molecular Modeling
2572005Manfredini S., Angusti A., Ciliberti N., Durini E., Vertuani S., Buzzoni L., Coslanich A., Fermeglia M., Ferrone M., Paneni M.S., Pricl S., La Colla P., Sanna G., Cadeddu A., Mura M., Loddo R.[ISBN: 978-0-9754188-1-9]: 279-318 (2005)In "Framing the knowledge of viral hepatitis", edited by Rymond F. Schinasi, IHL Press, Arlington MA, US (2005)Hindered nucleoside analogs as hinibitors of HCV RNA-dependent RNA-polymerase: evolving vistas
2882005Di Santo R., Fermeglia M., Ferrone M., Paneni M.S., Costi R., Artico M., Roux A., Gabriele M., Tardiff K.D., Siddiqui A., Pricl S.48:6304-6314 (2005)Journal of Medicinal ChemistryLink to PDF DocumentA simple but effective three-dimensional chemical feature-based pharmacophore model for diketo acid derivatives as hepatitis C virus RNA-dependent RNA-polymerase inhibitors
2872005Fermeglia M., Ferrone M., Tamborini E., Pricl S.4: 1167-1174 (2005)Molecular Cancer TherapeuticsLink to PDF DocumentTT315I mutated bcr-abl in chronic myeloid leukemia and imatinib: insights from a computational study
2552005Cudicio A., Fermeglia M., Pricl S.Stampato in proprioDynamic model for molten carbonate fuel cells
2792004Coslanich A., Fermeglia M., Ferrone M., Paneni M.S., Pricl S., Martinelli L., Sinesi S.Part A - 42: 61-75 (2004)Advances in Science and TechnologyLink to PDF DocumentDiblock copolymers for the automotive industry: the mesoscopic approach
2352004Mamolo M.G., Zampieri D., Falagiani V., Vio L., Fermeglia M., Ferrone M., Pricl S., Banfi E., Scialino G.5:231-250 (2004)ArkivocLink to PDF DocumentAntifungal and antimycobacterial activity of new N1-[1-aryl-2-(1H-imidazol-1-yl and 1H-1,2,4-triazol-1-yl)-ethylidene]-pyridine-2-carboxamidrazone derivatives
2592004Metullio L., Ferrone M., Coslanich A., Fuchs S., Fermeglia M., Paneni M.S., Pricl S.5:1371-1378 (2004)BiomacromoleculesLink to PDF DocumentPolyamidoamine (yet not PAMAM) Dendrimers as Bioinspired Materials for Drug Delivery: Structure-Activity Relationships by Molecular Simulations
2532004Fermeglia M., Cudicio A., Desimon G., Longo G, Pricl S.4: 391-396 (2004)Chemical Engineering TransactionLink to PDF DocumentSteady state and Dynamic simulation of molten carbonate fuel cells
2502004Fermeglia M., Ferrone M., Pricl S.30:289-300 (2004)Molecular SimulationLink to PDF DocumentEstimation of the binding energy in random poly (butylene terephtalate-co-thiodiethylene terephtalate) copolyesters / clay nanocomposites via molecular simulation
2582004Toth R., Coslanich A., Ferrone M., Fermeglia M., Pricl S., Miertus S., Chiellini E.45:8075-8083 (2004)PolymerLink to PDF DocumentComputer simulation of polypropylene/organoclay nanocomposites: characterization of atomic scale structure and prediction of binding energy
2292003Pricl S., Fermeglia M., Ferrone M., Carrion P.1: 32-51 (2003)Annals of The European Academy of SciencesLink to PDF DocumentShape-persistent polyphenylene dendrimers: a computational study
2342003Caliceti P., Salmaso S., Carofiglio T., Fornasier R., Fermeglia M., Ferrone M., Pricl S.14: 899-908 (2003)Bioconjugate ChemistryLink to PDF DocumentSynthesis and physico-chemical characterization of folate-cyclodextrin bioconjugate for active drug delivery
1852003Fermeglia M., Ferrone M., Lodi A., Pricl S.53: 15-44 (2003)Carbohydrate PolymersLink to PDF DocumentHost-guest inclusion complexes between anticancer drugs and beta-cytclodextrin: computational studies.
2302003Pricl S., Fermeglia M., Ferrone M., Asquini A.41: 2269-2283 (2003)CarbonLink to PDF DocumentScaling properties in the molecular structure of three-dimensional, nanosized phenylene-based dendrimers as studied by atomistic molecular dynamics simulations
2022003Fermeglia M., Pricl S., Longo G.17: 69-79 (2003)Chem. Biochem. Eng. Q.Link to PDF DocumentMolecular modelling and process simulation: real possibilities and challenges
1572003Pricl S., Fermeglia M.190:1267-1292 (2003)Chemical Engineering CommunicationsLink to PDF DocumentAtomistic molecular dynamics simulations of gas diffusion and solubility in rubbery amorphous hydrocarbon polymers
1992003Fermeglia M., Ferrone M., Pricl S.212: 315-329 (2003)Fluid Phase EquilibriaLink to PDF DocumentComputer Simulation of nylon/organoclay nanocomposites: prediction of the binding energy
2002003Fermeglia, M., Ferrone,M., Pricl, S.210: 105-116 (2003)Fluid Phase EquilibriaLink to PDF DocumentDevelopment of an all-atoms force field from ab-initio calculations for alterative refrigerants
1352003Aim K., Fermeglia M.[ISBN: 0-471-49708-8], Chapter 5.1 pag. 491-553, 2003In "The Experimental determination of Solubilities " edited by G.T. Hefter and R.P.T. Tomkins,, John Wiley & Sons (2003)Link to PDF DocumentSolubility of Solids and Liquids in Supercritical Fluids
2102003De Simon G., Parodi F., Fermeglia M., Taccani R.115: 210-218 (2003)Journal of Power SourcesLink to PDF DocumentSimulation of Process for Electrical Energy Production basen on Molten Carbonate Fuel Cells
2392003F. Felluga, G. Pitacco, E. Valentin, A. Coslanich, M. Fermeglia, M. Ferrone, and S. Pricl14: 3385-3399 (2003)Tetrahedron: AsymmetryLink to PDF DocumentStudying enzyme enantioselectivity using combined ab initio and free energy calculations: alfa-chymotrypsin and methyl cis- and trans-5-oxo-2-pentylpirrolidine-3-carboxylates
1672002Elvassore N., Bertucco A., Fermeglia M.48: 359-368 (2002)AIChE JournalLink to PDF DocumentPhase equilibria calculation by Group-contribution Perturbed Hard Sphere Chain Equation of state
1752002Fermeglia M., Ferrone M., Pricl S10: 2471-2478 (2002)Bioorganic & Medicinal ChemistryLink to PDF DocumentComputer-aided simulation of a dendrimer with a protoporphyrinic core as potential, novel hemoprotein mimic.
1582002Milocco O., Fermeglia M., Pricl S.199:15-21 (2002)Fluid Phase EquilibriaLink to PDF DocumentPrediction of thermophysical properties of alternative refrigerants by computational chemistry
1982002Felluga, F., Fermeglia, M., Ferrone, M., Pitacco, G., Pricl, S., Valentin, E.85: 4046-4054 (2002)Helvetica Chimica ActaLink to PDF DocumentChemo-Enzymatic Synthesis and Determination of the Absolute Configuration of Both Enantiomers of trans 5-Oxo-2-pentyl-3-pyrolidine Carboxylic acid Precursor of the Aza Analogues of (+) and (-) Methylenolactocin
2382002Fermeglia M.7: (3) 10-11 (2002)Ita SAS COMLink to PDF DocumentSono applicabili i processi di intelligence alla pubblica amministrazione
1922002Fermeglia, M., Pricl, S., de Leeuw, V.Stampato in proprioApplication of Vetere method for the prediction of vapour-liquid equilibria for acqueuos systems
1892002Felluga, F., Fermeglia, M., Ferrone, M., Pitacco, G., Pricl, S., Valentin, E.13: 475-489 (2002)Tetrahedron: AsymmetryLink to PDF DocumentComputational studies on the enantioselectivity of alpha-chymotrypsin towards beta-carbomethoxy-gamma-lactams.
1482001M. Fermeglia, S. Pricl47: 2371-2382 (2001)AIChE JournalLink to PDF DocumentPrediction of Phase Equilibria for Binary Mixtures by Molecular Modeling
1502001M. Fermeglia, S. Pricl, A. Klamt97: 191-194 (2001)AIChE Symposium SeriesPrediction of thermophysical properties of mixtures using molecular simulations based on density functional theory
1772001Fermeglia, M., Ferrone, M., Gelmetti, S., Pricl, S.,55: 19-26 (2001)AIM MagazineLink to PDF DocumentI dendrimeri, un esempio di molecole biotecnologiche.
1472001S. Pricl, M. Fermeglia45: 23-33 (2001)Carbohydrate PolymersLink to PDF DocumentMolecular simulations of host-guest inclusion compounds: an approach to the lactodendrimers case
1492001M. Fermeglia, S.Pricl40: 104-110 (2001)Rheologica ActaLink to PDF DocumentVirtual rheological experiments on linear alkane chains confined between titanium walls
1282000Favari F., Bertucco A., Elvassore N., Fermeglia M.55: 2379-2392 (2000)Chemical Eng. ScienceLink to PDF DocumentMultiphase multicomponent equilibria for mixtures containing polymers by the perturbation theory.
1402000Belloni F., Fermeglia M., Pricl S.25: 53 (2000)Molecular SimulationFrom molecular to process simulation: novel approaches to the prediction of phase equilibria and PVT behaviour based on molecular/quantum mechanics and molecular dynamics simulations.
1442000Blasizza E., Fermeglia M., Pricl S.24: 167 (2000)Molecular SimulationDendrimers as functional materials. A molecular dynamics simulation study of poly(propylene) imine starburst molecules.
1362000Aim K., Fermeglia M.Stampato in proprioSolids and liquids in supercritical fluids.
1371999Fermeglia M., Pricl S.45: 2619-2627 (1999)AIChE JournalLink to PDF DocumentEquation of state parameters for pure polymers by molecular dynamics simulations.
1231999Fermeglia M., Miertus S., Pizzio F.81: 40-44 (1999)Chimica & IndustriaLink to PDF DocumentProcess simulation and modeling for sustainable industrial development.
1291999Pricl S., Fermeglia M.166: 21-37 (1999)Fluid Phase EquilibriaLink to PDF DocumentA novel approach to thermophysical properties prediction in fluid phase equilibria.
1101999Fermeglia M., Pricl S.158-160: 49-58 (1999)Fluid Phase EquilibriaLink to PDF DocumentMolecular dynamic simulation of real systems: application to chloro-fluoro-hydrocarbons and polymers.
1111999Bertucco A., Elvassore N., Fermeglia M., Prausnitz J.M.158-160: 183-191 (1999)Fluid Phase EquilibriaLink to PDF DocumentA perturbed-hard-sphere-chain equation of state for phase equilibria of mixtures containing a refrigerant and a lubricant oil.
1271999Fermeglia M., Torriano G.44: 965-969 (1999)Journal of Chemical & Engineering DataLink to PDF DocumentDensity, viscosity and refractive index for binary systems of n-C16 and four non-linear alkanes at 298.15 K.
1131998Fermeglia M., Bertucco A., Bruni S.17: 3117-3128 (1998)Chemical Eng. ScienceLink to PDF DocumentA perturbed hard sphere chain equation of state for applications to hydrofluorocarbons, hydrocarbons and their mixtures.
1121998DeLorenzi L., Fermeglia M., Torriano G.43: 183-186 (1998)Journal of Chemical & Engineering DataLink to PDF DocumentDensity, kinematic viscosity and refractive index for bis(2-ethylhexyl) adipate, tris(2-ethylhexyl) trimellitate and diisononyl phthalate.
1041997Fermeglia M., Bertucco A., Patrizio D. 52: 1517-1527 (1997)Chemical Eng. ScienceLink to PDF DocumentThermodynamic properties of pure hydrofluorocarbons by a perturbed hard sphere chain equation of state.
1061997DeLorenzi L., Fermeglia M., Torriano G.42: 919-923 (1997)Journal of Chemical & Engineering DataLink to PDF DocumentDensity, refractive index and kinematic viscosity of diesters and triesters.
1011996Colombo I., Grassi M., Fermeglia M., Lapasin R., Pricl. S.116: 148-161 (1996)Fluid Phase EquilibriaLink to PDF DocumentModeling phase transitions and sorption desorption kinetics in thermo-sensitive gels for controlled drug delivery systems.
1021996Fele L., Fermeglia M.41: 331-334 (1996)Journal of Chemical & Engineering DataLink to PDF DocumentPartition of proteins in poly(ethylene glycol) - dextran - water system at 298 K.
981996De Lorenzi L., Fermeglia M., Torriano G.41: 1121-1125 (1966)Journal of Chemical & Engineering DataLink to PDF DocumentDensity and viscosity of 1-methoxy-2-propanol 2-methyltetrahydrofuran, aaa-trifluorotoluene and their binary mixtures with 1,1,1-trichloroethane at different temperatures.
961996Donaggio F., Fermeglia M., DeLeeuw V.9: 207-215 (1996)The Journal of Supercritical FluidsLink to PDF DocumentPrediction of high pressure multicomponent phase equilibria using a perturbed hard chain equation of state.
921995Delorenzi L., Fermeglia M., Torriano G.40: 1172-1177 (1995)Journal of Chemical & Engineering DataLink to PDF DocumentDensities and viscosities of 1,1,1 tricholoroethane with thirteen different solvents at 298.15 K.
911994Fermeglia M., Kikic I., Reverchon E.8(1): 21-24 (1994)Chem. Biochem. Eng. Q.Thermodynamic behavior of n-alkanes-carbon dioxide systems - solubility in near critical condition.
891994Fele L., Vidali P., Alessi P., Fermeglia M.,49: 3677-3680 (1994)Chemical Eng. ScienceRecovery of n-methylmorpholine from waste aqueous streams by distillation.
901994Fele L., Fermeglia M., Alessi P., Rarey J.R., Golob J.39: 735-741 (1994)Journal of Chemical & Engineering DataLink to PDF DocumentVapor-liquid and liquid-liquid equilibria for the toluene + 1,2-propanediol +water system.
881994Delorenzi L., Fermeglia M., Torriano G.39: 483-487 (1994)Journal of Chemical & Engineering DataLink to PDF DocumentDensities and viscosities of 1,1,1 tricholoroethane + paraffins and, + cycloparaffines at 298.15 K.
841994Spicka B., Cortesi A., Fermeglia M., Kikic I.7: 171-176 (1994)The Journal of Supercritical FluidsLink to PDF DocumentDetermination of partial molar volumes at infinite dilution using SFC technique.
821993Fermeglia M., Kikic I., 48: 3889-3896 (1993)Chemical Eng. ScienceLink to PDF DocumentThe perturbed hard chain theory for the prediction of supercritical fluid extraction: binary mixtures.
811993Zuliani M., Barreau A., Vidal J., Alessi P., Fermeglia M.,82: 141-148 (1993)Fluid Phase EquilibriaMeaurements, correlation and prediction of Henry's constants of light alkanes in model heavy hydrocarbons and petroleum fractions.
801993Cortesi A., Fermeglia M., Kikic I.,23: 45-59 (1993)Latin American Applied ResearchA contribution to the thermodynamic of aqueous two phase systems.
731992Colussi I., Fermeglia M., Gallo V., Kikic I., 16: 211-224 (1992)Computers & Chem.EngLink to PDF DocumentSupercritical multistaged multicomponent separation: process simulation.
741992Cortesi A., Fermeglia M., Kikic I., Spicka B.,22: 125:133 (1992)Latin American Applied ResearchOn the use of supercritical fluid chromatography for the determination of thermophysical properties.
751992Alessi P., Fermeglia M., Kikic I., Neau E.,5: 151-156 (1992)The Journal of Supercritical FluidsLink to PDF DocumentPhase behavior prediction for binary volatile-nonvolatile mixtures of n.paraffins.
701991Gregorowicz J., Fermeglia M., Soave G., Kikic I., 46: 1427-1436 (1991)Chemical Eng. ScienceLink to PDF DocumentThe perturbed hard chain theory for the prediction of supercritical fluid extraction: pure component properties.
711991Kikic I., Fermeglia M., Rasmussen P., 46: 2775-2780 (1991)Chemical Eng. ScienceLink to PDF DocumentUNIFAC prediction of vapor-liquid equilibria in mixed solvent/salt systems.
671991Alessi P., Fermeglia M., Kikic I.,70: 239-250 (1991)Fluid Phase EquilibriaLink to PDF DocumentSignificance of dilute regions.
661990Neau E., Alessi P., Fermeglia M., Kikic I., 45: 795-808 (1990)Chemical Eng. ScienceLink to PDF DocumentLow-pressure equilibrium data for the prediction of solubility in carbon dioxide.
611990Pettenati C., Alessi P., Fermeglia M., Kikic I., 54: 81-91 (1990)Fluid Phase EquilibriaLink to PDF DocumentVapor liquid equilibrium data for systems containing morpholine.
621990Neau E., Rogalsky M., Alessi P., Fermeglia M., 56: 189-202 (1990)Fluid Phase EquilibriaVLE of alkanol-alkane systems with the modified CRG model.
631990Soave G., Fermeglia M., 60: 261-271 (1990)Fluid Phase EquilibriaLink to PDF DocumentOn the application of cubic equations of state to synthetic high-pressure VLE measurements.
651990Pettenati C., Alessi P., Fermeglia M., Kikic I., 162: 203-212 (1990)Thermochimica ActaExcess volumes of binary mixtures containing morpholine.
541989Alessi P., Colussi I., Fermeglia M., Gallo V., Kikic I., 3: 173-179 (1989)Chem. Biochem. Eng. Q.A semibatch supercritical fluid extraction pilot plant and its simulation.
601989Cesari G., Fermeglia M., Kikic I., Policastro M., 13: 1175-1181 (1989)Computers & Chem.EngLink to PDF DocumentA computer program for the dynamic simulation of a semibatch supercritical fluid extraction process.
591989Alessi P., Cortesi A., Fermeglia M., Fontana M., Kikic I., 53: 397-406 (1989)Fluid Phase EquilibriaPrediction of solubility in heavy ends by means of PHCT.
581989Bertucco A., Fermeglia M., Guarise G.B., Kikic I., 25: 22-27 (1989)Ing. Chim. Ital.Analysis of supercritical fluid extraction processes using a microcomputer simulator.
551989Fermeglia M., Lapasin R., Torriano G., 35: 260-265 (1990)Journal of Chemical & Engineering DataExcess volumes and viscosities of binary systems containing 4-methyl-2-pentanone.
531989Alessi P., Fermeglia M., Kikic I., 34: 236-240 (1989)Journal of Chemical & Engineering DataLink to PDF DocumentLiquid liquid equilibrium of cyclohexane - n-hexane - methanol mixtures: effect of water content.
501988Alessi P., Fermeglia M., Kikic I., 43: 355-358 (1988)Fluid Phase EquilibriaLimitations of differential static apparatus in dilute regions.
511988Alessi P., Fermeglia M., Kikic I., Soave G., 42: 173-183 (1988)Fluid Phase EquilibriaLink to PDF DocumentOn the application of solution of group theory to dilute mixtures of isomers.
461988Fermeglia M., Lapasin R., 33: 415-417 (1988)Journal of Chemical & Engineering DataLink to PDF DocumentExcess volumes and viscosities of binary mixtures of organics.
491988Fermeglia M., Kikic I., Lapasin R., Torriano G., 1:1 (1988)Stampato in proprioOn the application of thermodynamic models to mixture viscosity calculation.
521988Alessi P., Bertucco A., Fermeglia M., 137: 21-38 (1988)Thermochimica ActaCorrelation of thermodynamic properties of fluids by means of equations of state.
441987Fermeglia M., Mollerup J., 1: 95-100 (1987)Chem. Biochem. Eng. Q.Pure component vapour pressures by means of a hard sphere equation of state.
381986Alessi P., Fermeglia M., Kikic I., 29: 249-256 (1986)Fluid Phase EquilibriaLink to PDF DocumentA differential static apparatus for the investigation of the infinitely diluted region.
361986Alessi P., Fermeglia M., Kikic I.,27: 93-102 (1986)Fluid Phase EquilibriaLink to PDF DocumentCorrelation of 1-alkanol - n-alkane activity coefficients at infinite dilution by means of GCEOS equation.
371986Bertucco A., Fermeglia M., Kikic I., 32: 21-30 (1986)The Chemical Engineering JournalLink to PDF DocumentModified Carnahan - Starling - Van der Waals equation for supercritical fluid extraction.
281985Preti U., Colussi I., Fermeglia M., Gallo V., Groppi G., Kikic I., Pomodoro C., Schmid C.1: 314-338 (1985)In "Synthesis of the results of the II RD programme", Published by CEE, Brussels, ISBN 92-825-5270-5The feasibility of integrating thermochemical process for the decomposition of water in coal gassification.
241985Bertucco A., Fermeglia M., Guarise G.B., Kikic I., 21: 45-57 (1985)Ing. Chim. Ital.Estrazione con solventi supercritici: problemi fondamentali e di processo.
261985Fermeglia M., 1: 147-149 (1985)ProximaBanche dati di proprietà chimico fisiche: un esempio di struttura di banche dati numeriche.
211984Alessi P., Kikic I., Fermeglia M., Nonino C.18: 93-102 (1984)Fluid Phase EquilibriaLink to PDF DocumentLiquid - liquid equilibrium data for ternary systems containing organic acid, hydrocarbon and water.
201984Fermeglia M., Kikic I., 29: 687-695 (1984)Journal of Thermal AnalysisExcess enthalpy calculations by means of equations of state.
141984Fermeglia M., Mollerup J., SEP8422: 1-19 (1984)SEP - University of LyngbyVapour - liquid equilibrium by means of a modified Carnahan - Starling - Van der Waals equation of state.
91983Kikic I., Alessi P., Fermeglia M., 14: 363-372 (1983)Fluid Phase EquilibriaPrediction of finite concentration behavior from infinite dilution equilibrium data.
111983Fermeglia M., SEP8317: 1-18 (1983)SEP - University of LyngbyVapour - liquid and gas solubility calculations by means of the UNIQUAC equation of state.
121983Orlandini M., Fermeglia M., Kikic I., Alessi P., 26: 245-250 (1983)The Chemical Engineering JournalLiquid - liquid equilibria for water - propanol and water - butanol - chlorocompound systems.
71982Alessi P., Kikic I., Alessandrini A., Fermeglia M.,27: 445-448 (1982)Journal of Chemical & Engineering DataLink to PDF DocumentActivity coefficients at infinite dilution by gas-liquid chromatograpy. 1. Hydrocarbons and n-chloroparaffines in organic solvents.
31981Cressi E., Fermeglia M., Alessi P., Kikic I.,112: 1-27 (1981)Ist. Chim. Appl. e Ind. - Università di TriesteCostanti di Henry: rassegna bibliografica.
11980Fermeglia M., Nonino C., Kikic I., Alessi P., 5: 1-11 (1980)Università di Udine - Collana internaLink to PDF DocumentEquilibrio liquido-liquido in sistemi ternari contenenti acidi organici.