Efficient Free-energy Calculation of Proton Transfer by Constrained Density Functional Theory and Geometrically Restrained Molecular Dynamics Simulation

Recently, we proposed an MD simulation scheme for free-energy calculations of proton transfers that employs the constrained DFT method and the energy-gap coordinate. The present paper proposes to streamline the free-energy calculations by using adiabatic MD trajectories and umbrella sampling with ge...

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Veröffentlicht in:	Chemistry letters 2021-07, Vol.50 (7), p.1325-1328
Hauptverfasser:	Joutsuka, Tatsuya, Ando, Koji
Format:	Artikel
Sprache:	eng
Schlagworte:	Density functional theory Energy Energy gap Free energy Mathematical analysis Molecular dynamics Perturbation Protons
Online-Zugang:	Volltext
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