Exploration of high dimensional free energy landscapes by a combination of temperature-accelerated sliced sampling and parallel biasing

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Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 43(2022), 17 vom: 30. Juni, Seite 1186-1200
Auteur principal: Gupta, Abhinav (Auteur)
Autres auteurs: Verma, Shivani, Javed, Ramsha, Sudhakar, Suraj, Srivastava, Saurabh, Nair, Nisanth N
Format: Article en ligne
Langue:English
Publié: 2022
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article Research Support, Non-U.S. Gov't alanine pentapeptide alanine tripeptide artificial neural network deacylation free energy calculations parallel bias Metadynamics temperature accelerate sliced sampling umbrella sampling plus... weighted histogram analysis β-lactamase Alanine OF5P57N2ZX