3 years ago

Metadynamics supports molecular dynamics simulation-based binding affinities of eucalyptol and beta-cyclodextrin inclusion complexes

Metadynamics supports molecular dynamics simulation-based binding affinities of eucalyptol and beta-cyclodextrin inclusion complexes
Bodee Nutho, Thanyada Rungrotmongkol, Peter Wolschann, Nadtanet Nunthaboot, Nawee Kungwan
The development of various molecular dynamics methods enables the detailed investigation of association processes, like host-guest complexes, including their dynamics and, additionally, the release of the guest compound.

Publisher URL: http://feeds.rsc.org/~r/rss/ra/~3/vlxZRLeUpbs/C7RA09387J

DOI: 2017/RA/C7RA09387J

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