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Results 1 - 10 of about 90

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. 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

Original articles in indexed journals - Integrative Biomedical Informatics - Computational Science - GPCR Drug Discovery

Rodríguez-Espigares I, Torrens-Fontanals M, Tiemann JKS et al (including Selent J, Sanz F, de Fabritiis G). GPCRmd uncovers the dynamics of the 3D-GPCRome. Nat Methods, 2020; 17(8): 777-787. PMID: 32661425 . DOI: 10.1038/s41592-020-0884-y  .

2020

Original articles in indexed journals - Computational Science

Varela-Rial A, Majewski M, Cuzzolin A, Martinez-Rosell G, De Fabritiis G. SkeleDock: A Web Application for Scaffold Docking in PlayMolecule. J Chem Inf Model, 2020; 60(6): 2673-2677. PMID: 32407111 . DOI: 10.1021/acs.jcim.0c00143.

2020

Original articles in indexed journals - Computational Science

Martinez-Rosell  G, Lovera S, Sands ZA, De Fabritiis G. PlayMolecule CrypticScout: Predicting Protein Cryptic Sites using Mixed-Solvent Molecular Simulations. J Chem Inf Model, 2020; 60 (4): 2314-2324. PMID: 32175736 . DOI: 10.1021/acs.jcim.9b01209.

2020



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