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Highly accurate computation of free energies in complex systems through horsetail QM/MM molecular dynamics combined with free-energy perturbation theory

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Highly accurate computation of free energies in complex systems through horsetail QM/MM molecular dynamics combined with free-energy perturbation theory

Content Provider	Springer Nature Link
Author	Martins Costa, Marilia T. C. Ruiz López, Manuel F.
Copyright Year	2017
Abstract	We report a method to calculate very accurate free-energy values in complex systems using hybrid QM/MM approaches. The method combines the recently developed horsetail sampling technique in molecular dynamics and the dual-level technique derived from free-energy perturbation theory. The former is a particular type of multiple molecular dynamics that has been specifically designed for an efficient parallelization of QM/MM simulations. The latter allows estimating free-energy corrections at a high QM/MM level from a reference sampling obtained at a lower QM/MM level. The methodology is illustrated through the study of hydrogen peroxide at the vapor–liquid water interface, a system of considerable atmospheric and environmental relevance. We focus on the calculation of the free-energy profile for the torsional motion of the solute at the CCSD(T)/aug-cc-pVTZ level of theory. It is shown that the equilibrium angle is 87.7°, and that the free-energy barriers for cisoid and transoid transition states are 4.3 and 1.4 kcal/mol, respectively. These values are significantly different from the gas phase potential energy surface at the equivalent computational level (112.8°, 7.3 and 1.1 kcal/mol, respectively) suggesting that adsorption of hydrogen peroxide on water droplets could have major implications on its atmospheric chemistry.
Starting Page	1
Ending Page	7
Page Count	7
File Format	PDF
ISSN	1432881X
Journal	Theoretical Chemistry Accounts
Volume Number	136
Issue Number	4
e-ISSN	14322234
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2017-03-17
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Molecular dynamics simulations QM/MM Perturbation theory Free energy Hydrogen peroxide Theoretical and Computational Chemistry Inorganic Chemistry Organic Chemistry Physical Chemistry Atomic/Molecular Structure and Spectra
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry

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