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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

PhD Thesis - Computational Biophysics

Ferruz N. Understanding ligand-receptor recognition by means of high-throughput molecular dynamics. A perspective for drug discovery. Universitat Pompeu Fabra. March, 4th, 2016. Thesis Director: De Fabritiis G.

2016

Original articles in indexed journals - Structural Bioinformatics

Hill SM, Heiser LM, Cokelaer T, Unger M, Nesser NK, Carlin DE, Zhang Y, Sokolov A, Paull EO, Wong CK, Graim K, Bivol A, Wang H, Zhu F, Afsari B, Danilova LV, Favorov AV, Lee WS, Taylor D, Hu CW, Long BL, Noren DP, Bisberg AJ; HPN-DREAM Consortium, Mills GB, Gray JW, Kellen M, Norman T, Friend S, Qutub AA, Fertig EJ, Guan Y, Song M, Stuart JM, Spellman PT, Koeppl H, Stolovitzky G, Saez-Rodriguez J, Mukherjee S and The HPN-DREAM Consortium (including Anton B, Bonet J, García J, Oliva B, Planas J, Poglayen D. Inferring causal molecular networks: empirical assessment through a community-based effort. Nat Methods, 2016; 13(4): 310-318 . PMID: 26901648 . DOI: 10.1038/nmeth.3773.

2016

PhD Thesis - Systems Pharmacology

Remez N. Drug design at biological systems level. University Pompeu Fabra. Thesis Director: Mestres J. February 8, 2016.

2016

Book chapters - Integrative Biomedical Informatics

Sanz F. Data integration and sharing supporting drug R&D. Medicinal Chemistry, 3rd edition. Elsevier, 2016

2016

PhD Thesis - Structural Bioinformatics

Poglayen D. Discovery of biological paths activating main regulators Application on Salmonella infection and drug-drug interacions. Universitat Pompeu Fabra, January 28th 2016. Thesis Director: Oliva B.

2016

Original articles in indexed journals - Evolutionary Genomics

Vartia S, Villanueva-Cañas JL, Finarelli J, Farrell ED, Collins PC, Hughes GM, Carlsson JE, Gauthier DT, McGinnity P, Cross TF, FitzGerald RD, Mirimin L, Crispie F, Cotter PD, Carlsson J. A novel method of microsatellite genotyping-by-sequencing using individual combinatorial barcoding. R Soc Open Sci, 2016; 3(1): 150565 . PMID: 26909185 . DOI: 10.1098/rsos.150565. eCollection 2016.

2016

Original articles in indexed journals - Systems Pharmacology

Baumann K, Ecker GF, Mestres J, Schneider G. Molecular Informatics: From Models to Systems and Beyond. Mol Inf, 2016; 35 (1): 2-2 DOI: 10.1002/minf.201680133.

2016

Original articles in indexed journals - GPCR Drug Discovery

Martí-Solano M, Schmidt D, Kolb P, Selent J. Drugging specific conformational states of GPCRs: challenges and opportunities for computational chemistry. Drug Discov Today, 2016; 21 (4): 625-631 . PMID: 26821135 . DOI: 10.1016/j.drudis.2016.01.009.

2016

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

Guixà-González R, Javanainen M, Gómez-Soler M, Cordobilla B, Domingo JC, Sanz F, Pastor M, Ciruela F, Martinez-Seara H, Selent J. Membrane omega-3 fatty acids modulate the oligomerisation kinetics of adenosine A2A and dopamine D2 receptors. Sci Rep, 2016; 6: 19839 . PMID: 26796668 . DOI: 10.1038/srep19839.

2016



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