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Steered molecular dynamics
5
"On the accurate estimation of free energies using the jarzynski equality" (2019) Arrar, M.;Boubeta, F.M.;Szretter, M.E. (...)Rodriguez, D. Journal of Computational Chemistry. 40(4):688-696
"On the accurate estimation of free energies using the jarzynski equality" (2019) Arrar, M.;Boubeta, F.M.;Szretter, M.E. (...)Rodriguez, D. Journal of Computational Chemistry. 40(4):688-696
"Lessons learned about steered molecular dynamics simulations and free energy calculations" (2019) Boubeta, F.M.;Contestín García, R.M.;Lorenzo, E.N. (...)Arrar, M. Chemical Biology and Drug Design
"Quaternary structure effects on the hexacoordination equilibrium in rice hemoglobin rHb1: Insights from molecular dynamics simulations" (2013) Morzan, U.N.; Capece, L.; Marti, M.A.; Estrin, D.A. Proteins: Structure, Function and Bioinformatics. 81(5):863-873
"Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteins" (2011) Forti, F.; Boechi, L.; Estrin, D.A.; Marti, M.A. Journal of Computational Chemistry. 32(10):2219-2231