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Proceedings of the National Academy of Sciences of the United States of America|August 3, 2016
Transition path theory analysis of c-Src kinase activationYilin Meng, Diwakar Shukla, Vijay S Pande, et al.
The Journal of Physical Chemistry. B|July 21, 2006
Hydrogen-bond dynamics in the air-water interfacePu Liu, Edward Harder, B J Berne
Journal of Chemical Theory and Computation|October 3, 2017
New Coarse Variables for the Accurate Determination of Standard Binding Free EnergiesHaohao Fu, Wensheng Cai, Jérôme Hénin, et al.
Nature Communications|September 29, 2016
Structural and functional characterization of a calcium-activated cation channel from Tsukamurella paurometabolaBalasundaresan Dhakshnamoorthy, Ahmed Rohaim, Huan Rui, et al.
The Journal of Physical Chemistry. B|June 27, 2025
The String Method with Swarms of Trajectories: A Tutorial for Free-Energy Calculations Along a Zero-Drift PathwayChenyu Tang, Haochuan Chen, Emad Tajkhorshid, et al.
The Journal of Chemical Physics|December 1, 2025
Mass-zero constrained molecular dynamics for electrostatic interactionsFederica Troni, Davide Grassano, Jayashree Narayan, et al.
The Journal of General Physiology|November 30, 2011
Thermodynamic coupling between activation and inactivation gating in potassium channels revealed by free energy molecular dynamics simulationsAlbert C Pan, Luis G Cuello, Eduardo Perozo, et al.
Science Advances|January 30, 2021
Mechanism of C-type inactivation in the hERG potassium channelJing Li, Rong Shen, Bharat Reddy, et al.
The Journal of General Physiology|May 28, 2008
Atomic constraints between the voltage sensor and the pore domain in a voltage-gated K+ channel of known structureAnthony Lewis, Vishwanath Jogini, Lydia Blachowicz, et al.
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