Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes

A hybrid approach for simulating proton and hydride transfer reactions in enzymes is presented. The electronic quantum effects are incorporated with an empirical valence bond approach. The nuclear quantum effects of the transferring hydrogen are included with a mixed quantum/classical molecular dyna...

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Veröffentlicht in:	The Journal of chemical physics 2001-04, Vol.114 (15), p.6925-6936
Hauptverfasser:	Billeter, Salomon R., Webb, Simon P., Iordanov, Tzvetelin, Agarwal, Pratul K., Hammes-Schiffer, Sharon
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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