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Original articles in indexed journals - Computational Biophysics

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 Biophysics

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 Biophysics

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 Biophysics

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 DOI: 10.1038/NCHEM.2785.

2017

Original articles in indexed journals - Computational Biophysics

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 Biophysics

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 Biophysics

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 Biophysics

Stanley N, Pardo L, de Fabritiis G. The pathway of ligand entry from the membrane bilayer to a lipid G protein-coupled receptor. Sci Rep, 2016; 6: 22639 . PMID: 26940769 . DOI: 10.1038/srep22639.

2016

Original articles in indexed journals - Computational Biophysics

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

Original articles in indexed journals - Computational Biophysics

Khelashvili G, Stanley N, Sahai MA, Medina J, LeVine MV, Shi L, de Fabritiis G, Weinstein H. Spontaneous Inward Opening of the Dopamine Transporter Is Triggered by PIP2-Regulated Dynamics of the N-Terminus. ACS Chem Neurosci, 2015; 6 (11): 1825-1837 . PMID: 26255829 . DOI: 10.1021/acschemneuro.5b00179 NOV 2015.

2015



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