Zhen Huang / Research

Force Fields.

Oct 6, 2026

A Density-Consistent, Finite van der Waals Potential from Gaussian Atomic Densities

A finite van der Waals potential derived from the same Gaussian atomic densities used for electrostatics, with a proof-of-concept test in polarizable water.

Apr 1, 2026

Development of a Singularity-Free DEGAUSS Force Field and Its Application to Alchemical Free Energy Calculations

Technical talk.

Mar 15, 2026

Development of a Singularity-Free DEGAUSS Force Field and Its Application to Alchemical Free Energy Calculations

Oral presentation.

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.

Aug 18, 2024

MPI Implementation of the Polarizable Gaussian Multipole Model

Oral presentation.

Apr 1, 2024

Development of the pGM Force Field

Technical talk.

A Density-Consistent, Finite van der Waals Potential from Gaussian Atomic Densities ↗

Development of a Singularity-Free DEGAUSS Force Field and Its Application to Alchemical Free Energy Calculations ↗

Development of a Singularity-Free DEGAUSS Force Field and Its Application to Alchemical Free Energy Calculations ↗

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

MPI Implementation of the Polarizable Gaussian Multipole Model ↗

Development of the pGM Force Field ↗

A Density-Consistent, Finite van der Waals Potential from Gaussian Atomic Densities

Development of a Singularity-Free DEGAUSS Force Field and Its Application to Alchemical Free Energy Calculations

Development of a Singularity-Free DEGAUSS Force Field and Its Application to Alchemical Free Energy Calculations

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

MPI Implementation of the Polarizable Gaussian Multipole Model

Development of the pGM Force Field