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Sofronov OO, Giubertoni G, Pérez de Alba Ortíz A, et al. (2020) Peptide Side-COOH Groups Have Two Distinct Conformations under Biorelevant Conditions. The Journal of Physical Chemistry Letters. 3466-3472
Puthenkalathil RC, Etinski M, Ensing B. (2020) Unraveling the mechanism of biomimetic hydrogen fuel production - a first principles molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. 22: 10447-10454
Kılıç M, Ensing B. (2019) A Microscopic Picture of the Solvent Reorganization During Electron Transfer to Flavin in Water. The Journal of Physical Chemistry. B
Pérez de Alba Ortíz A, Vreede J, Ensing B. (2019) The Adaptive Path Collective Variable: A Versatile Biasing Approach to Compute the Average Transition Path and Free Energy of Molecular Transitions. Methods in Molecular Biology (Clifton, N.J.). 2022: 255-290
Pérez de Alba Ortíz A, Tiwari A, Puthenkalathil RC, et al. (2018) Advances in enhanced sampling along adaptive paths of collective variables. The Journal of Chemical Physics. 149: 072320
Govindarajan N, Tiwari A, Ensing B, et al. (2018) Impact of the Ligand Flexibility and Solvent on the O-O Bond Formation Step in a Highly Active Ruthenium Water Oxidation Catalyst. Inorganic Chemistry
Homsi Brandeburgo W, van der Post ST, Meijer EJ, et al. (2015) On the slowdown mechanism of water dynamics around small amphiphiles. Physical Chemistry Chemical Physics : Pccp. 17: 24968-77
Lau JKC, Ensing B. (2010) Hydrolysis of cisplatin - A first-principles metadynamics study Physical Chemistry Chemical Physics. 12: 10348-10355
Ensing B, De Vivo M, Liu Z, et al. (2006) Metadynamics as a tool for exploring free energy landscapes of chemical reactions. Accounts of Chemical Research. 39: 73-81
Ensing B, Laio A, Parrinello M, et al. (2005) A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions. The Journal of Physical Chemistry. B. 109: 6676-87