Yong Duan

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

Pathways to a Protein Folding Intermediate Observed in a 1-Microsecond Simulation in Aqueous Solution

Yong Duan, Peter A. Kollman · Science · 1998 · 1.3K citations

Computational Biophysics, Explicit Representation, Protein Assembly +13

Polarization effects in molecular mechanical force fields

Piotr Cieplak, François-Yves Dupradeau, Yong Duan et al. · Journal of Physics Condensed Matter · 2009 · 315 citations · Full text

Distinguish protein decoys by Using a scoring function based on a new AMBER force field, short molecular dynamics simulations, and the generalized born solvent model

Mathew C. Lee, Yong Duan · Proteins Structure Function and Bioinformatics · 2004 · 271 citations