Yong Duan

14PUBLICATIONS
10CO-AUTHORS
Statistical mechanics in chemistryBiomolecular modelling and designComputational physiologyAtomic and molecular physicsChemical thermodynamics and energetics
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Publications (14)

|Nov 14, 2025
DEGAUSS: A Novel Softcore Force Field Using Double Exponential van der Waals and Gaussian Charge for Molecular Dynamics Simulations I: Theory and Validation.

Zhen Huang, Yong Duan, Xiongwu Wu

|Oct 08, 2025
Optimization of Lennard-Jones Parameters for Induced Dipole Polarizable Gaussian Multipole Force Field.

Taoyu Niu, Junmei Wang, Zhen Huang

|Mar 20, 2025
Automated Refinement of Property-Specific Polarizable Gaussian Multipole Water Models Using Bayesian Black-Box Optimization.

Yongxian Wu, Qiang Zhu, Zhen Huang

|Jan 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 Potentials.

Yong Duan, Junmei Wang, Piotr Cieplak

|Jan 08, 2025
Performance Tuning of Polarizable Gaussian Multipole Model in Molecular Dynamics Simulations.

Zhen Huang, Yongxian Wu, Yong Duan

|Mar 19, 2024
PCMRESP: A Method for Polarizable Force Field Parameter Development and Transferability of the Polarizable Gaussian Multipole Models Across Multiple Solvents.

Yong Duan, Taoyu Niu, Junmei Wang

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Frequent Collaborators

13 joint publications

Ray Luo

10 joint publications

Piotr Cieplak

6 joint publications

Shiji Zhao

5 joint publications

Zhen Huang