1. Case D, Betz R, Botello-Smith W, Cerutti D, Cheatham III T, Darden T, Duke R, Giese T, Gohlke H, Goetz A, Homeyer N, Izadi S, Janowski P, Kaus J, Kovalenko A, Lee T, LeGrand S, Li P, Lin C, Luchko T, Luo R, Madej B, Mermelstein D, Merz K, Monard G, Nguyen H, Nguyen H, Omelyan I, Onufriev A, Roe D, Roitberg A, Sagui C, Simmerling C, Swails J, Walker R, Wang J, Wolf R, Wu X, Xiao L, York D, Kollman P. AMBER 16, http://ambermd.org, University of California, San Francisco; 2016.
2. CHARMM: The biomolecular simulation program;Brooks;J Comput Chem,2009
3. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers;Abraham;SoftwareX,2015
4. ACPYPE-AnteChamber PYthon Parser interfacE;da Silva;BMC Res Notes,2012
5. Version 1.2 of the crystallography and NMR system;Brunger;Nat Protoc,2007