The role of intramolecular nonbonded interaction and angle sampling in single-step free energy perturbation

Single-step free energy perturbation (sFEP) has often been proposed as an efficient tool for a quick free energy scan due to its straightforward protocol and the ability to recycle an existing molecular dynamics trajectory for free energy calculations. Although sFEP is expected to fail when the samp...

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Veröffentlicht in:	The Journal of chemical physics 2016-12, Vol.145 (23), p.234109-234109
Hauptverfasser:	Chiang, Ying-Chih, Pang, Yui Tik, Wang, Yi
Format:	Artikel
Sprache:	eng
Schlagworte:	Anisole Benzene Ethylbenzene Free energy Ligands Mathematical analysis Molecular dynamics Sampling Transformations
Online-Zugang:	Volltext
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