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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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https://hal.univ-lorraine.fr/hal-02267744
Contributor : Manuel Ruiz-Lopez Connect in order to contact the contributor
Submitted on : Monday, August 19, 2019 - 4:55:47 PM
Last modification on : Friday, January 7, 2022 - 3:54:29 AM

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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, Springer Verlag, 2017, 136 (4), ⟨10.1007/s00214-017-2078-y⟩. ⟨hal-02267744⟩

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