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Results 101 - 110 of about 1294

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 - GPCR Drug Discovery

Torrens-Fontanals M, Stepniewski TM, Aranda-García D, Morales-Pastor A, Medel-Lacruz B, Selent J. How Do Molecular Dynamics Data Complement Static Structural Data of GPCRs. Int J Mol Sci, 2020; 21(16):5933. PMID: 32824756 . DOI: 10.3390/ijms21165933.

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 - PharmacoInformatics

Krebs A, van Vugt-Lussenburg BMA, Waldmann T et al (including Pastor M). The EU-ToxRisk method documentation, data processing and chemical testing pipeline for the regulatory use of new approach methods. Arch Toxicol, 2020. PMID: 32632539 . DOI: https://doi.org/10.1007/s00204-020-02802-6.

2020

Original articles in indexed journals - Integrative Biomedical Informatics

Leis A, Mayer MA, Ronzano F, Torrens M, Castillo C, Furlong LI, Sanz F. Clinical-Based and Expert Selection of Terms Related to Depression for Twitter Streaming and Language Analysis. Stud Health Technol Inform, 2020; 270: 921-925. PMID: 32570516 . DOI: 10.3233/SHTI200296.

2020

Original articles in indexed journals - Systems Pharmacology

Johnson C, Ahlberg E, Anger LT et al (including Mestres J). Skin sensitization in silico protocol. Regul Toxicol Pharmacol, 2020; 116:104688. PMID: 32621976 . DOI: 10.1016/j.yrtph.2020.104688.

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 - NeuroGenomics

Werling DM, Pochareddy S, Choi J, An JY, Sheppard B, Peng M, Li Z, Dastmalchi C, Santpere G et al. Whole-Genome and RNA Sequencing Reveal Variation and Transcriptomic Coordination in the Developing Human Prefrontal Cortex. Cell Rep, 2020; 31(1): 107489. PMID: 32268104 . DOI: 10.1016/j.celrep.2020.03.053.

2020

PhD Thesis - Computational Science

Herrera P. A Study of intrinsically disordered proteins using molecular dynamics simulations.  Universitat Pompeu Fabra. July, 17th 2020. Thesis Director: De Fabritiis G.

2020



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