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International Journal of Molecular Sciences|February 11, 2023
Factors That Control the Force Needed to Unfold a Membrane Protein in Silico Depend on the Mode of DenaturationNabil F Faruk, Xiangda Peng, Tobin R SosnickJournal of Computational Chemistry|October 24, 2015
Free energy simulations with the AMOEBA polarizable force field and metadynamics on GPU platformXiangda Peng, Yuebin Zhang, Huiying Chu, et al.Molecules (Basel, Switzerland)|January 6, 2018
A Polarizable Atomic Multipole-Based Force Field for Molecular Dynamics Simulations of Anionic LipidsHuiying Chu, Xiangda Peng, Yan Li, et al.Physical Chemistry Chemical Physics : PCCP|January 18, 2021
Quality of force fields and sampling methods in simulating pepX peptides: a case study for intrinsically disordered proteinsAnhui Wang, Xiangda Peng, Yan Li, et al.The Journal of Physical Chemistry. B|October 29, 2025
Sampling Challenges of MM/PBSA Binding Energy CalculationsXiaozhe Xu, Fan Zhou, Liangzhen Zheng, et al.Mlife|May 2, 2025
Discovery, design, and engineering of enzymes based on molecular retrobiosynthesisAncheng Chen, Xiangda Peng, Tao Shen, et al.Journal of Chemical Theory and Computation|February 25, 2022
Challenges and Advantages of Accounting for Backbone Flexibility in Prediction of Protein-Protein ComplexesNabil F Faruk, Xiangda Peng, Karl F Freed, et al.Journal of Chemical Theory and Computation|May 13, 2016
Accurate Evaluation of Ion Conductivity of the Gramicidin A Channel Using a Polarizable Force Field without Any CorrectionsXiangda Peng, Yuebin Zhang, Huiying Chu, et al.Journal of Chemical Theory and Computation|February 3, 2018
Integrating Multiple Accelerated Molecular Dynamics To Improve Accuracy of Free Energy CalculationsXiangda Peng, Yuebin Zhang, Yan Li, et al.Journal of Chemical Information and Modeling|July 29, 2024
Fully Flexible Molecular Alignment Enables Accurate Ligand Structure ModelingZhihao Wang, Fan Zhou, Zechen Wang, et al.Pageof 2