Path sampling with memory reduction and replica exchange to reach long permeation timescales.

Vervust, Wouter; Zhang, Daniel T; van Erp, Titus S; Ghysels, An

Vervust, Wouter; Zhang, Daniel T; van Erp, Titus S; Ghysels, An.

Afiliación

Vervust W; IBiTech - Biommeda Research Group, Faculty of Engineering and Architecture, Ghent University, Gent, Belgium.
Zhang DT; Department of Chemistry, Norwegian University of Science and Technology, Trondheim, Norway.
van Erp TS; Department of Chemistry, Norwegian University of Science and Technology, Trondheim, Norway.
Ghysels A; IBiTech - Biommeda Research Group, Faculty of Engineering and Architecture, Ghent University, Gent, Belgium. Electronic address: an.ghysels@ugent.be.

Biophys J ; 122(14): 2960-2972, 2023 07 25.

Article en En | MEDLINE | ID: mdl-36809877

Asunto(s)

Algoritmos; Simulación de Dinámica Molecular; Permeabilidad de la Membrana Celular; Cinética

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Algoritmos / Simulación de Dinámica Molecular Idioma: En Revista: Biophys J Año: 2023 Tipo del documento: Article País de afiliación: Bélgica

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