Tai‐Sung Lee

Calculating Structures and Free Energies of Complex Molecules:  Combining Molecular Mechanics and Continuum Models

Peter A. Kollman, Irina Massova, Carolina Reyes et al. · Accounts of Chemical Research · 2000 · 4.8K citations

A point‐charge force field for molecular mechanics simulations of proteins based on condensed‐phase quantum mechanical calculations

Yong Duan, Chun Wu, Shibasish Chowdhury et al. · Journal of Computational Chemistry · 2003 · 4.4K citations

Protein Chemistry, Engineering, Molecular Mechanics Models +13

AmberTools

David A. Case, Hasan Metin Aktulga, Kellon Belfon et al. · Journal of Chemical Information and Modeling · 2023 · 1.5K citations · Full text

Molecular Diversity, Engineering, Newer Features +11

A fast and high-quality charge model for the next generation general AMBER force field

Xibing He, Viet Hoang Man, Wei Yang et al. · The Journal of Chemical Physics · 2020 · 667 citations · Full text

A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules

Weitao Yang, Tai‐Sung Lee · The Journal of Chemical Physics · 1995 · 523 citations

Electronic Structure Calculation, Electron Density, Engineering +15