Zhen Huang / Research

Molecular Dynamics.

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

A singularity-free force-field framework combining Gaussian-charge electrostatics and double-exponential van der Waals interactions for molecular dynamics and alchemical calculations.

Jul 13, 2023

Optimal Scheme to Achieve Energy Conservation in Induced Dipole Models

An induced-dipole convergence and iteration scheme designed to preserve energy conservation while using dipole prediction to accelerate polarization calculations.

DEGAUSS: A Novel Softcore Force Field Using Double Exponential van der Waals and Gaussian Charge for Molecular Dynamics Simulations I: Theory and Validation ↗

Optimal Scheme to Achieve Energy Conservation in Induced Dipole Models ↗

DEGAUSS: A Novel Softcore Force Field Using Double Exponential van der Waals and Gaussian Charge for Molecular Dynamics Simulations I: Theory and Validation

Optimal Scheme to Achieve Energy Conservation in Induced Dipole Models