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Science Advances|October 8, 2020
Cryo-EM and MD infer water-mediated proton transport and autoinhibition mechanisms of Vo complexSoung-Hun Roh, Mrinal Shekhar, Grigore Pintilie, et al.Journal of Chemical Theory and Computation|April 26, 2018
Optimized Lennard-Jones Parameters for Druglike Small MoleculesEliot Boulanger, Lei Huang, Chetan Rupakheti, et al.Journal of Chemical Theory and Computation|September 20, 2008
Polarizable empirical force field for the primary and secondary alcohol series based on the classical Drude modelVictor M Anisimov, Igor V Vorobyov, Benoît Roux, et al.The Journal of Physical Chemistry. B|March 21, 2013
Structural refinement from restrained-ensemble simulations based on EPR/DEER data: application to T4 lysozymeShahidul M Islam, Richard A Stein, Hassane S McHaourab, et al.Nature|July 30, 2013
Recovery from slow inactivation in K+ channels is controlled by water moleculesJared Ostmeyer, Sudha Chakrapani, Albert C Pan, et al.The Journal of Chemical Physics|January 25, 2013
Six-site polarizable model of water based on the classical Drude oscillatorWenbo Yu, Pedro E M Lopes, Benoît Roux, et al.Journal of Chemical Theory and Computation|February 27, 2016
Multiple Time-Step Dual-Hamiltonian Hybrid Molecular Dynamics - Monte Carlo Canonical Propagation AlgorithmYunjie Chen, Seyit Kale, Jonathan Weare, et al.Journal of Lipid Research|September 23, 2006
Modeling the structure of the StART domains of MLN64 and StAR proteins in complex with cholesterolMarta Murcia, José D Faráldo-Gómez, Frederick R Maxfield, et al.Nature|August 12, 2005
Gating charge displacement in voltage-gated ion channels involves limited transmembrane movementBaron Chanda, Osei Kwame Asamoah, Rikard Blunck, et al.The Journal of Chemical Physics|September 7, 2013
Kirkwood-Buff analysis of aqueous N-methylacetamide and acetamide solutions modeled by the CHARMM additive and Drude polarizable force fieldsBin Lin, Pedro E M Lopes, Benoît Roux, et al.Pageof 59