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Results 21 - 30 of about 1230

Original articles in indexed journals - Structural Bioinformatics

Artigas L, Coma M, Matos-Filipe P, Aguirre-Plans J, Farrés J, Valls R, Fernandez-Fuentes N, de la Haba-Rodriguez J, Olvera A, Barbera J, Morales R, Oliva B, Mas JM. In-silico drug repurposing study predicts the combination of pirfenidone and melatonin as a promising candidate therapy to reduce SARS-CoV-2 infection progression and respiratory distress caused by cytokine storm. PLoS One, 2020; 15(10): e02401495. PMID: 33006999 . DOI: 10.1371/journal.pone.0240149.

2020

Original articles in indexed journals - Structural Bioinformatics

Meseguer A, Dominguez L, Bota PM, Aguirre-Plans J, Bonet J, Fernandez-Fuentes N, Oliva B. Using collections of structural models to predict changes of binding affinity caused by mutations in protein-protein interactions. Protein Sci, 2020; 29(10): 2112-2130. PMID: 32797645 . DOI: 10.1002/pro.3930.

2020

Original articles in indexed journals - GPCR Drug Discovery

Dwivedi-Agnihotri H, Chaturvedi M, Baidya M, Stepniewski TM, Pandey S, Maharana J, Srivastava A, Caengprasath N, Hanyaloglu AC, Selent J, Shukla AK. Distinct phosphorylation sites in a prototypical GPCR differently orchestrate beta-arrestin interaction, trafficking, and signaling. Sci Adv, 2020; 6 (37): eabb8368. PMID: 32917711 . DOI: 10.1126/sciadv.abb8368.

2020

Original articles in indexed journals - Structural Bioinformatics

Mirela-Bota P, Aguirre-Plans J, Meseguer A, Galletti C, Segura J, Planas-Iglesias J, Garcia-Garcia J, Guney E, Oliva B, Fernandez-Fuentes N. Galaxy InteractoMIX: An Integrated Computational Platform for the Study of Protein-Protein Interaction Data. J Mol Biol, 2020: 166656. PMID: 32976910 . DOI: 10.1016/j.jmb.2020.09.015.

2020

Original articles in indexed journals - Integrative Biomedical Informatics

Besso MJ, Montivero L, Lacunza E, Argibay MC, Abba M, Furlong LI, Colas E, Gil-Moreno A, Reventos J, Bello R, Vazquez-Levin MH. Identification of early stage recurrence endometrial cancer biomarkers using bioinformatics tools. Oncol Rep, 2020; 44(3): 873-886. PMID: 32705231 . DOI: 10.3892/or.2020.7648.

2020

Original articles in indexed journals - GPCR Drug Discovery

Baidya M, Kumari P, Dwivedi-Agnihotri H, Pandey S, Chaturvedi M, Stepniewski T, Kawakami K, Cao Y, Laporte SA, Selent J, Inoue A, Shukla AK. Key phosphorylation sites in GPCRs orchestrate the contribution of ?-Arrestin 1 in ERK1/2 activation. Embo Rep, 2020; e49886. PMID: 32715625 . DOI: 10.15252/embr.201949886.

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 - 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



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