Zheng Gong
Expert Of Computational Chemistry
Shanghai, Shanghai, China
Summary
👤
Senior🎓
Top SchoolZheng Gong is an expert in computational chemistry with 11 years of experience applying multiscale modeling to protein–ligand interactions, polymers, and composite materials from a base in Shanghai. He holds a Ph.D. in Physical Chemistry and has combined industrial and academic roles—ranging from GPU-accelerated constant-voltage simulations of electrode–electrolyte interfaces to development of hybrid physics/ML force fields for drug molecules. At Covestro he leads multiscale polymer modeling, and earlier work at Galixir and major labs produced production-grade platforms for binding free energy prediction and polarizable simulations. An active open-source contributor, he has improved core molecular dynamics toolkits such as OpenMM (enhancing nonbonded exclusion handling and Drude performance) and extended LAMMPS viscosity capabilities, reflecting both deep algorithmic insight and practical software engineering. Colleagues value his rare combination of rigorous physical chemistry, performant GPU/C++ coding, and a track record of turning advanced methods into usable tools.
11 years of coding experience
3 years of employment as a software developer
Bachelor of Science - BS, Chemistry, Bachelor of Science - BS, Chemistry at Shanghai Jiao Tong University
English, Chinese
Github Skills (10)
simulations10
simulation10
c-language10
molecular-dynamics-simulation10
cprogramming-language10
python10
molecular-simulation10
nonlinear-dynamics10
testing10
documentation8
Programming languages (8)
Github contributions (5)
lammps/lammps
Apr 2020 - Apr 2022
Public development project of the LAMMPS MD software package
Role in this project:
Back-end Developer
Back-end DeveloperContributions:17 commits, 4 PRs, 4 comments in 2 years
Contributions summary:Zheng contributed to the development of the USER-VISCOSITY package within the LAMMPS MD software package. Their work included adding examples, output capabilities and documentation for the USER-VISCOSITY package, enabling viscosity calculations using the periodic perturbation method. Furthermore, the user made updates to fix files and added the TGNH thermostat. The changes involved modifications to C++ source code and documentation files, demonstrating a focus on extending the functionality of the LAMMPS software.
lammpsmolecular-dynamicssimulationkokkos
openmm/openmm
Dec 2019 - Mar 2020
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Role in this project:Back-end Developer
Back-end DeveloperContributions:9 commits, 8 PRs, 70 comments in 3 months
Contributions summary:Zheng primarily contributed to the `openmm/openmm` repository by modifying the CharmmPsfFile class, focusing on constructing and managing exclusion lists for nonbonded interactions. Their work included improvements to handling constraints and rigid water models within the simulation framework. The user also added tests to ensure the correct exclusion and scaling of nonbonded interactions were implemented, improving the reliability of the molecular dynamics simulations. Additionally, the user addressed performance issues when using the Drude force with the velocity-verlet integrator, thus enhancing the efficiency of the simulation process.
gpumolecular-simulationsimulationmolecular-dynamics
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