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Journal of Chemical Information and Modeling|January 27, 2025
Refinement of Atomic Polarizabilities for a Polarizable Gaussian Multipole Force Field with Simultaneous Considerations of Both Molecular Polarizability Tensors and In-Solution Electrostatic PotentialsYong Duan, Junmei Wang, Piotr Cieplak, et al.Physical Chemistry Chemical Physics : PCCP|January 23, 2010
Quantitative analysis of Poisson-Boltzmann implicit solvent in molecular dynamicsJun Wang, Chunhu Tan, Emmanuel Chanco, et al.Journal of Chemical Theory and Computation|November 14, 2025
DEGAUSS: A Novel Softcore Force Field Using Double Exponential van der Waals and Gaussian Charge for Molecular Dynamics Simulations I: Theory and ValidationZhen Huang, Yong Duan, Xiongwu Wu, et al.The Journal of Physical Chemistry. B|May 6, 2016
Charge Central Interpretation of the Full Nonlinear PB Equation: Implications for Accurate and Scalable Modeling of Solvation InteractionsLi Xiao, Changhao Wang, Xiang Ye, et al.Journal of Chemical Theory and Computation|January 8, 2025
Performance Tuning of Polarizable Gaussian Multipole Model in Molecular Dynamics SimulationsZhen Huang, Yongxian Wu, Yong Duan, et al.ACS Synthetic Biology|June 26, 2018
Development of a High-Throughput, In Vivo Selection Platform for NADPH-Dependent Reactions Based on Redox Balance PrinciplesLinyue Zhang, Edward King, Ray Luo, et al.The Journal of Chemical Physics|March 23, 2022
Stress tensor and constant pressure simulation for polarizable Gaussian multipole modelHaixin Wei, Piotr Cieplak, Yong Duan, et al.Journal of Chemical Theory and Computation|November 28, 2012
Reducing grid-dependence in finite-difference Poisson-Boltzmann calculationsJun Wang, Qin Cai, Ye Xiang, et al.Journal of Chemical Theory and Computation|March 30, 2026
AmberTorchPB: A Unified Framework for Poisson-Boltzmann-Based Reaction Field Energy Calculation via Tensor ComputationYongxian Wu, Qiankang Wang, Robin Jiang, et al.Journal of Chemical Theory and Computation|February 23, 2024
Assessment of Amino Acid Electrostatic Parametrizations of the Polarizable Gaussian Multipole ModelShiji Zhao, Piotr Cieplak, Yong Duan, et al.Pageof 15