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Results 61 - 70 of about 114
Original articles in indexed journals - Computational Science
Doerr S, De Fabritiis G. On-the-Fly Learning and Sampling of Ligand Binding by High-Throughput Molecular Simulations. J Chem Theory Comput, 10 (5): 2064-2069 DOI: 10.1021/ct400919u MAY 2014.
2014
Original articles in indexed journals - Computational Science
Dainese E, De Fabritiis G, Sabatucci A, Oddi S, Angelucci CB, Di Pancrazio C, Giorgino T, Stanley N, Del Carlo M, Cravatt B, Maccarrone M. Membrane lipids are key-modulators of the endocannabinoid-hydrolase FAAH. Biochem J, 2014; 457 (3): 463-72. PMID: 24215562 . DOI: 10.1042/BJ20130960.
2014
Original articles in indexed journals - Computational Science
Bisignano P, Doerr S, Harvey MJ, Favia AD, Cavalli A, de Fabritiis G. Kinetic characterization of fragment binding in AmpC beta-lactamase by high-throughput molecular simulations. J Chem Inf Model, 2014; 54 (2): 362-366. PMID: 24444037 . DOI: 10.1021/ci4006063 FEB 2014.
2014
Original articles in indexed journals - Computational Science
Huang X, De Fabritiis G. Understanding molecular recognition by kinetic network models constructed from molecular dynamics simulations. Adv Exp Med Biol. 2014;797:107-14. PMID: 24297279 . DOI: 10.1007/978-94-007-7606-7_9 2014.
2014
Original articles in indexed journals - Computational Science
Buch I, Ferruz N, De Fabritiis G. Computational modeling of an EGFR single-mutation resistance to cetuximab in colorectal cancer treatment. J Chem Inf Model, 2013; 53 (12):3123-3126. PMID: 24219403 . DOI: 10.1021/ci400456m DEC 2013.
2013
Original articles in indexed journals - Computational Science
Perez-Hernandez G, Paul F, Giorgino T, De Fabritiis G, Noé F. Identification of slow molecular order parameters for Markov model construction. J Chem Phys, 2013; 139(1):015102. PMID: 23822324 . DOI: 10.1063/1.4811489.
2013
Original articles in indexed journals - Computational Science
Venken T, Voet A, De Maeyer M, De Fabritiis G, Sadiq SK. Rapid Conformational Fluctuations of Disordered HIV-1 Fusion Peptide in Solution. J Chem Theory Comput, 2013; 9; 7: 2870-2874. PMID: . DOI: 10.1021/ct300856r.
2013
Dainese E, De Fabritiis G, Sabatucci A, Oddi S, Angelucci CB, Pancrazio CD, Giorgino T, Stanley N, Carlo MD, Cravatt B, Maccarrone M. Key role for membrane lipids in orchestrating the endocannabinoid hydrolase (FAAH) function and subcellular localization. FEBS Journal, 2013; 280, 135-135; 1 SI DOI: WOS:000325919200419.
2013
De Fabritiis, G. Binding assays by computer simulations: Capabilities, accuracy, and precision. Abstracts of papers of the American Chemical Society, 2013; 245
2013
Reviews in indexed journals - PharmacoInformatics - Computational Science - GPCR Drug Discovery
Sadiq SK, Guixà-González R, Dainese E, Pastor M, De Fabritiis G, Selent J. Molecular Modeling and Simulation of Membrane Lipid-Mediated Effects on GPCRs. Curr Med Chem, 2013. 20(1):22-38. . PMID: 23151000 .
2013
