Highly accurate computation of free energies in complex systems through horsetail QM/MM molecular dynamics combined with free-energy perturbation theory - Université de Lorraine
Article Dans Une Revue Theoretical Chemistry Accounts: Theory, Computation, and Modeling Année : 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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Chimie théorique et/ou physique

Manuel Ruiz-Lopez  : Connectez-vous pour contacter le contributeur

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

Soumis le : lundi 19 août 2019-16:55:47

Dernière modification le : jeudi 11 avril 2024-13:08:14

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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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