Ploetz, Elizabeth A.; Karunaweera, Sadish; Bentenitis, Nikolaos; Chen, Feng; Dai, Shu; B. Gee, Moon; Jiao, Yuanfang; Kang, Myungshim; Kariyawasam, Nilusha L.; Naleem, Nawavi; Weerasinghe, Samantha; Smith, Paul E.
(American Chemical Society, 2021)
A new classical nonpolarizable force field, KBFF20, for the simulation of peptides and proteins is presented. The force field relies heavily on the use of Kirkwood–Buff theory to provide a comparison of simulated and ...