Tools
Results 31 - 40 of about 93
Original articles in indexed journals - Computational Science
Jiménez Luna J, Skalic M, Martinez-Rosell G, De Fabritiis G. K-DEEP: Protein-ligand absolute binding affinity prediction via 3D-convolutional neural networks. J Chem Inf Model, 2018; 58 (2): 287-296. PMID: 29309725 . DOI: 10.1021/acs.jcim.7b00650.
2018
Original articles in indexed journals - Computational Science
Plattner N, Doerr S, De Fabritiis G, Noé F. Complete protein-protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling. Nat Chem, 2017; 9(10): 1005-1011 . PMID: 28937668 . DOI: 10.1038/nchem.2785.
2017
Original articles in indexed journals - Computational Science
Kapoor A, Martínez G, Provasi D, de Fabritiis G, Filizola M. Dynamic and Kinetic Elements of µ-Opioid Receptor Functional Selectivity. Sci Rep, 2017; 7(1): 11255. PMID: 28900175 . DOI: 10.1038/s41598-017-11483-8.
2017
Original articles in indexed journals - Computational Science
Doerr S, Giorgino T, Martínez G, Damas JM, de Fabritiis G. High-Throughput Automated Preparation and Simulation of Membrane Proteins with HTMD. J Chem Theory Comput, 2017 . PMID: 28723224 . DOI: 10.1021/acs.jctc.7b00480.
2017
Original articles in indexed journals - Computational Science
Jiménez J, Doerr S, Martínez-Rosell G, Rose AS, de Fabritiis G. DeepSite: Protein binding site predictor using 3D-convolutional neural networks. Bioinformatics, 2017 . PMID: 28575181 . DOI: 10.1093/bioinformatics/btx350.
2017
Original articles in indexed journals - Computational Science
Martínez-Rosell G, Giorgino T, Harvey MJ, de Fabritiis G. Drug Discovery and Molecular Dynamics: Methods, Applications and Perspective Beyond the Second Timescale. Curr Top Med Chem, 2017 . PMID: 28413955 . DOI: 10.2174/1568026617666170414142549.
2017
Original articles in indexed journals - Computational Science
Martínez-Rosell G, Giorgino T, De Fabritiis G. PlayMolecule ProteinPrepare: A Web Application for Protein Preparation for Molecular Dynamics Simulations. J Chem Inf Model, 2017; 57 (7): 1511–1516. PMID: 28594549 . DOI: 10.1021/acs.jcim.7b00190.
2017
Original articles in indexed journals - Computational Science
Ferruz N, De Fabritiis. GBinding Kinetics in Drug Discovery. Mol Inf, 2016; 35 (6-7):216-226 DOI: 10.1002/minf.201501018.
2016
Original articles in indexed journals - Computational Science
Ferruz N, Tresadern G, Pineda-Lucena A, De Fabritiis G. Multibody cofactor and substrate molecular recognition in the myo-inositol monophosphatase enzyme. Sci Rep, 2016; 6: 30275 . PMID: 27440438 . DOI: 10.1038/srep30275.
2016
Original articles in indexed journals - Computational Science
Doerr S, Harvey MJ, Noé F, de Fabritiis G. HTMD: High-throughput molecular dynamics for molecular discovery. J Chem Theory Comput, 2016; 12 (4): 1845-1852 . PMID: 26949976 . DOI: 10.1021/acs.jctc.6b00049 APR 2016.
2016
