Tools
Results 1 - 10 of about 93
Original articles in indexed journals - Computational Science
Varela‐Rial A, Majewski M, De Fabritiis G. Structure based virtual screening: Fast and slow. Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (2), e1544 DOI: 10.1002/wcms.1544.
2022
Original articles in indexed journals - Computational Science
Varela-Rial A, Maryanow I, Majewski M, Doerr S, Schapin N, Jiménez-Luna J, De Fabritiis G. PlayMolecule Glimpse: Understanding Protein-Ligand Property Predictions with Interpretable Neural Networks. J Chem Inf Model, 2022; 62(2): 225-231 . PMID: 34978201 . DOI: 10.1021/acs.jcim.1c00691.
2022
Original articles in indexed journals - Computational Science
Olehnovics E, Yin JQ, Perez A, De Fabritiis G, Bonomo RA, Bhowmik D, Haider S. The Role of Hydrophobic Nodes in the Dynamics of Class A β-Lactamases. Front Microbiol, 2021; 12: 72099 DOI: 10.3389/fmicb.2021.720991.
2021
Original articles in indexed journals - Computational Science
Varela-Rial A, Majewski M, De Fabritiis G. Structure based virtual screening: Fast and slow. Wiley Interdisciplinary Reviews-Computational Molecular Science, 2021; e1544 DOI: 10.1002/wcms.1544.
2021
Original articles in indexed journals - Computational Science
Doerr S, Majewski M, Pérez A, Krämer A, Clementi C, Noe F, Giorgino T, De Fabritiis G. TorchMD: A Deep Learning Framework for Molecular Simulations. J Chem Theory Comput, 2021; 13;17(4): 2355-2363. PMID: 33729795 . DOI: 10.1021/acs.jctc.0c01343.
2021
Original articles in indexed journals - Computational Science
Merz KM Jr, De Fabritiis G, Wei GW. Generative Models for Molecular Design. J Chem Inf Model, 2020; 60(12): 5635-5636. PMID: 33378853 . DOI: 10.1021/acs.jcim.0c01388.
2020
Original articles in indexed journals - Computational Science
Husic BE, Charron NE, Lemm D, Wang J, Pérez A, Majewski M, Krämer A, Chen Y, Olsson S, de Fabritiis G, Noé F, Clementi C. Coarse graining molecular dynamics with graph neural networks. J Chem Phys, 2020; 153(19): 194101. PMID: 33218238 . DOI: 10.1063/5.0026133.
2020
Original articles in indexed journals - Computational Science
Herrera-Nieto P, Pérez A, De Fabritiis G. Characterization of partially ordered states in the intrinsically disordered N-terminal domain of p53 using millisecond molecular dynamics simulations. Sci Rep, 2020;10(1): 12402. PMID: 32709860 . DOI: 10.1038/s41598-020-69322-2.
2020
Original articles in indexed journals - Computational Science
Herrera-Nieto P, Pérez A, De Fabritiis G. Small Molecule Modulation of Intrinsically Disordered Proteins Using Molecular Dynamics Simulations. J Chem Inf Model, 2020; 60:10; 5003-5010. PMID: 32786705 . DOI: 10.1021/acs.jcim.0c00381.
2020
Original articles in indexed journals - Computational Science
Pérez A, Herrera-Nieto P, Doerr S, De Fabritiis G. AdaptiveBandit: A multi-armed bandit framework for adaptive sampling in molecular simulations. J Chem Theory Comput, 2020; 16(7): 4685-4693. PMID: 32539384 . DOI: 10.1021/acs.jctc.0c00205.
2020
