We propose a new strategy for computing free energy difference for alchemical reactions based on a combination of free energy perturbation techniques and Hamiltonian replica exchange. The technique has been tested for the determination of the relative thermodynamic stability in normal condition of the tautomers of the histidine side chain.
Improving free energy perturbation methods through multiple state sampling: the histidine tautomerism case / Simone Marsiili; Piero Procacci. - STAMPA. - (2011), pp. 137-144.
Improving free energy perturbation methods through multiple state sampling: the histidine tautomerism case
PROCACCI, PIERO
2011
Abstract
We propose a new strategy for computing free energy difference for alchemical reactions based on a combination of free energy perturbation techniques and Hamiltonian replica exchange. The technique has been tested for the determination of the relative thermodynamic stability in normal condition of the tautomers of the histidine side chain.
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