Highly accurate computation of free energies in complex systems through horsetail QM/MM molecular dynamics combined with free-energy perturbation theory - Université de Lorraine
Journal Articles Theoretical Chemistry Accounts: Theory, Computation, and Modeling Year : 2017

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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Theoretical and/or physical chemistry

Manuel Ruiz-Lopez  : Connect in order to contact the contributor

https://hal.univ-lorraine.fr/hal-02267744

Submitted on : Monday, August 19, 2019-4:55:47 PM

Last modification on : Thursday, April 11, 2024-1:08:14 PM

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hal-02267744 , version 1 (19-08-2019)

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Marilia Martins-Costa, Manuel Ruiz-Lopez. Highly accurate computation of free energies in complex systems through horsetail QM/MM molecular dynamics combined with free-energy perturbation theory. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2017, 136 (4), ⟨10.1007/s00214-017-2078-y⟩. ⟨hal-02267744⟩

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