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

Yong Duan Chun Wu Shibasish Chowdhury Mathew C. Lee Guoming Xiong Wei Zhang Rong Yang Piotr Cieplak Ray Luo Taisung Lee James W. Caldwell Junmei Wang Peter A. Kollman A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations. 1999-2012 2003 24 Journal of Computational Chemistry 16 http://dx.doi.org/10.1002/jcc.10349 db/journals/jcc/jcc24.html#DuanWCLXZYCLLCWK03