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Acceleration of Semiempirical QM/MM Methods through Message Passage Interface (MPI), Hybrid MPI/Open Multiprocessing, and Self-Consistent Field Accelerator Implementations.

artículo científico publicado en 2017

Mapping Free Energy Pathways for ATP Hydrolysis in the ABC Transporter HlyB by the String Method

scientific article published on 16 October 2018

Reaction Path-Force Matching in Collective Variables: Determining Ab Initio QM/MM Free Energy Profiles by Fitting Mean Force

scientific article published on 20 July 2021

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