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Biophysical Journal|October 24, 2017
Mitochondrial ADP/ATP Carrier in Dodecylphosphocholine Binds Cardiolipins with Non-native AffinityFrançois Dehez, Paul Schanda, Martin S King, et al.Journal of Chemical Theory and Computation|April 19, 2019
Affordable Membrane Permeability Calculations: Permeation of Short-Chain Alcohols through Pure-Lipid Bilayers and a Mammalian Cell MembraneChi Hang Tse, Jeffrey Comer, Simon Kit Sang Chu, et al.Journal of Chemical Information and Modeling|December 23, 2021
MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy CalculationHaochuan Chen, Han Liu, Heying Feng, et al.Journal of Chemical Information and Modeling|May 14, 2020
Finding an Optimal Pathway on a Multidimensional Free-Energy LandscapeHaohao Fu, Haochuan Chen, Xin'ao Wang, et al.Biochemistry|February 16, 2006
NMR structure and molecular dynamics of the in-plane membrane anchor of nonstructural protein 5A from bovine viral diarrhea virusNicolas Sapay, Roland Montserret, Christophe Chipot, et al.Journal of Chemical Theory and Computation|September 15, 2022
When the Dust Has Settled: Calculation of Binding Affinities from First Principles for SARS-CoV-2 Variants with Quantitative AccuracyEmma Goulard Coderc de Lacam, Marharyta Blazhynska, Haochuan Chen, et al.Molecules (Basel, Switzerland)|January 26, 2018
Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNAHong Zhang, Hugo Gattuso, Elise Dumont, 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 Chemical Physics|December 1, 2025
Mass-zero constrained molecular dynamics for electrostatic interactionsFederica Troni, Davide Grassano, Jayashree Narayan, et al.Chemical Reviews|January 28, 2016
An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent ApplicationsJustin A Lemkul, Jing Huang, Benoît Roux, et al.Pageof 59