Calculating Accurate Free Energies of Solids Directly from Simulations
β Scribed by Morris, J. R.; Ho, K. M.
- Book ID
- 121709843
- Publisher
- The American Physical Society
- Year
- 1995
- Tongue
- English
- Weight
- 245 KB
- Volume
- 74
- Category
- Article
- ISSN
- 0031-9007
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Free cncrpy dUi'ercnccs for \VLLIC~ tit dU%rent tctnprrlrtutca Ittivr! ban cdrulnted i'tonr Mtintc Cat10 conrpulcr ahnQln. tlans um bdtlr tntlo ov~rlep ana untbrelle annip!& tnetlrtulu. IIlr! pmblcnts al'~~lculn11~ preclsc valuca I'mn the tncthbdn arc dtscus5cd. The nlodcla r0r wntcr (ST2, 'PIPS2 nn
A recently developed method for predicting binding affinities in ligandαreceptor complexes, based on interaction energy averaging and conformational sampling by molecular dynamics simulation, is presented. Polar and nonpolar contributions to the binding free energy are approximated by a linear scali