Guallar V - Search Results

1

Adaptive simulations, towards interactive protein-ligand modeling.

Lecina D, Gilabert JF, Guallar V. Lecina D, et al. Among authors: guallar v. Sci Rep. 2017 Aug 16;7(1):8466. doi: 10.1038/s41598-017-08445-5. Sci Rep. 2017. PMID: 28814780 Free PMC article.

2

Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility.

Borrelli KW, Cossins B, Guallar V. Borrelli KW, et al. Among authors: guallar v. J Comput Chem. 2010 Apr 30;31(6):1224-35. doi: 10.1002/jcc.21409. J Comput Chem. 2010. PMID: 19885871

3

Single vs. multiple ligand pathways in globins: a computational view.

Lucas MF, Guallar V. Lucas MF, et al. Among authors: guallar v. Biochim Biophys Acta. 2013 Sep;1834(9):1739-43. doi: 10.1016/j.bbapap.2013.01.035. Epub 2013 Feb 4. Biochim Biophys Acta. 2013. PMID: 23388390 Review.

4

PELE web server: atomistic study of biomolecular systems at your fingertips.

Madadkar-Sobhani A, Guallar V. Madadkar-Sobhani A, et al. Among authors: guallar v. Nucleic Acids Res. 2013 Jul;41(Web Server issue):W322-8. doi: 10.1093/nar/gkt454. Epub 2013 May 31. Nucleic Acids Res. 2013. PMID: 23729469 Free PMC article.

5

Unveiling prolyl oligopeptidase ligand migration by comprehensive computational techniques.

Kotev M, Lecina D, Tarragó T, Giralt E, Guallar V. Kotev M, et al. Among authors: guallar v. Biophys J. 2015 Jan 6;108(1):116-25. doi: 10.1016/j.bpj.2014.11.3453. Biophys J. 2015. PMID: 25564858 Free PMC article.

6

Insights into Laccase Engineering from Molecular Simulations: Toward a Binding-Focused Strategy.

Monza E, Lucas MF, Camarero S, Alejaldre LC, Martínez AT, Guallar V. Monza E, et al. Among authors: guallar v. J Phys Chem Lett. 2015 Apr 16;6(8):1447-53. doi: 10.1021/acs.jpclett.5b00225. Epub 2015 Apr 2. J Phys Chem Lett. 2015. PMID: 26263150

7

Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints.

Edman K, Hosseini A, Bjursell MK, Aagaard A, Wissler L, Gunnarsson A, Kaminski T, Köhler C, Bäckström S, Jensen TJ, Cavallin A, Karlsson U, Nilsson E, Lecina D, Takahashi R, Grebner C, Geschwindner S, Lepistö M, Hogner AC, Guallar V. Edman K, et al. Among authors: guallar v. Structure. 2015 Dec 1;23(12):2280-2290. doi: 10.1016/j.str.2015.09.012. Epub 2015 Oct 22. Structure. 2015. PMID: 26602186 Free article.

8

New Monte Carlo Based Technique To Study DNA-Ligand Interactions.

Cabeza de Vaca I, Lucas MF, Guallar V. Cabeza de Vaca I, et al. Among authors: guallar v. J Chem Theory Comput. 2015 Dec 8;11(12):5598-605. doi: 10.1021/acs.jctc.5b00838. Epub 2015 Nov 11. J Chem Theory Comput. 2015. PMID: 26642982

9

Enhancing backbone sampling in Monte Carlo simulations using internal coordinates normal mode analysis.

Gil VA, Lecina D, Grebner C, Guallar V. Gil VA, et al. Among authors: guallar v. Bioorg Med Chem. 2016 Oct 15;24(20):4855-4866. doi: 10.1016/j.bmc.2016.07.001. Epub 2016 Jul 4. Bioorg Med Chem. 2016. PMID: 27436808

10

The unravelling of the complex pattern of tyrosinase inhibition.

Deri B, Kanteev M, Goldfeder M, Lecina D, Guallar V, Adir N, Fishman A. Deri B, et al. Among authors: guallar v. Sci Rep. 2016 Oct 11;6:34993. doi: 10.1038/srep34993. Sci Rep. 2016. PMID: 27725765 Free PMC article.

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