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Journal of Chemical Information and Modeling|February 16, 2019
Changes in Microenvironment Modulate the B- to A-DNA TransitionHong Zhang, Haohao Fu, Xueguang Shao, et al.Journal of Chemical Theory and Computation|March 3, 2017
The Extended Generalized Adaptive Biasing Force Algorithm for Multidimensional Free-Energy CalculationsTanfeng Zhao, Haohao Fu, Tony Lelièvre, et al.Biophysical Journal|December 6, 2005
Probing a model of a GPCR/ligand complex in an explicit membrane environment: the human cholecystokinin-1 receptorJérôme Hénin, Bernard Maigret, Mounir Tarek, et al.The Journal of Physical Chemistry Letters|November 7, 2019
Molecular Bases of DNA Packaging in Bacteria Revealed by All-Atom Molecular Dynamics Simulations: The Case of Histone-Like Proteins in Borrelia burgdorferiCécilia Hognon, Simon Garaude, Joanna Timmins, et al.Accounts of Chemical Research|December 22, 2025
One for All, All for One: A Unified Framework for Free-Energy CalculationsMengchen Zhou, Xuyang Liu, Xueguang Shao, et al.Journal of Chemical Theory and Computation|May 4, 2026
Free-Energy Landscapes of HBV Hexamer Closure Reveal Key Structural Features of the TransitionZixing Fan, Anna Pavlova, Diane L Lynch, et al.The Journal of Physical Chemistry. B|September 24, 2014
The adaptive biasing force method: everything you always wanted to know but were afraid to askJeffrey Comer, James C Gumbart, Jérôme Hénin, et al.Journal of the American Chemical Society|January 10, 2013
Reconciling the roles of kinetic and thermodynamic factors in membrane-protein insertionJames C Gumbart, Ivan Teo, Benoît Roux, et al.Journal of Chemical Theory and Computation|November 21, 2015
An Overview of Electrostatic Free Energy Computations for Solutions and ProteinsYen-Lin Lin, Alexey Aleksandrov, Thomas Simonson, et al.The Journal of Chemical Physics|April 10, 2009
Simulated x-ray scattering of protein solutions using explicit-solvent modelsSanghyun Park, Jaydeep P Bardhan, Benoît Roux, et al.Pageof 59