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Adaptive simulations, towards interactive protein-ligand modeling.
Sci Rep. 2017 Aug 16;7(1):8466. doi: 10.1038/s41598-017-08445-5.
Sci Rep. 2017.
PMID: 28814780
Free PMC article.
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: lecina d.
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
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PELE-MSM: A Monte Carlo Based Protocol for the Estimation of Absolute Binding Free Energies.
Gilabert JF, Grebner C, Soler D, Lecina D, Municoy M, Gracia Carmona O, Soliva R, Packer MJ, Hughes SJ, Tyrchan C, Hogner A, Guallar V.
Gilabert JF, et al. Among authors: lecina d.
J Chem Theory Comput. 2019 Nov 12;15(11):6243-6253. doi: 10.1021/acs.jctc.9b00753. Epub 2019 Oct 17.
J Chem Theory Comput. 2019.
PMID: 31589430
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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: lecina d.
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.
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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: lecina d.
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.
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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: lecina d.
Sci Rep. 2016 Oct 11;6:34993. doi: 10.1038/srep34993.
Sci Rep. 2016.
PMID: 27725765
Free PMC article.
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Exploring Binding Mechanisms in Nuclear Hormone Receptors by Monte Carlo and X-ray-derived Motions.
Grebner C, Lecina D, Gil V, Ulander J, Hansson P, Dellsen A, Tyrchan C, Edman K, Hogner A, Guallar V.
Grebner C, et al. Among authors: lecina d.
Biophys J. 2017 Mar 28;112(6):1147-1156. doi: 10.1016/j.bpj.2017.02.004.
Biophys J. 2017.
PMID: 28355542
Free PMC article.
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