3 citations · 3 across the 3 of their papers we have counts for
3 papers
physics.comp-ph2025★ 3 cited
Bridging Quantum Mechanics to Liquid Properties via a Universal Organic Force Field
Tianze Zheng, Xingyuan Xu, Zhi Wang +10
Molecular dynamics simulations are essential tools for unraveling atomic-level insights into the structure and behavior of condensed-phase systems. However, the universal and accur…
cs.LG2025
Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design
Yi He, Ailun Wang, Zhi Wang +3
Recent breakthroughs in generative models have shown great promise for drug discovery, yet Structure-Based Drug Design (SBDD) faces two critical challenges: the scarcity of high-qu…
cs.LG2024
Data-Driven Parametrization of Molecular Mechanics Force Fields for Expansive Chemical Space Coverage
Tianze Zheng, Ailun Wang, Xu Han +9
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanic…