Ontology highlight
ABSTRACT:
SUBMITTER: Bell DR
PROVIDER: S-EPMC5102783 | biostudies-literature | 2016 Nov
REPOSITORIES: biostudies-literature
Bell David R DR Qi Rui R Jing Zhifeng Z Xiang Jin Yu JY Mejias Christopher C Schnieders Michael J MJ Ponder Jay W JW Ren Pengyu P
Physical chemistry chemical physics : PCCP 20161101 44
Molecular recognition is of paramount interest in many applications. Here we investigate a series of host-guest systems previously used in the SAMPL4 blind challenge by using molecular simulations and the AMOEBA polarizable force field. The free energy results computed by Bennett's acceptance ratio (BAR) method using the AMOEBA polarizable force field ranked favorably among the entries submitted to the SAMPL4 host-guest competition [Muddana, et al., J. Comput.-Aided Mol. Des., 2014, 28, 305-317] ...[more]