Titre
Fourier transform convolution integrals applied to generalized Born molecular volume.
Type
synthèse (review)
Institution
UNIL/CHUV/Unisanté + institutions partenaires
Périodique
Auteur(s)
Schüpbach, T.
Auteure/Auteur
Zoete, V.
Auteure/Auteur
Tsakam-Sotché, B.
Auteure/Auteur
Michielin, O.
Auteure/Auteur
Liens vers les personnes
ISSN
1096-987X[electronic], 0192-8651[linking]
Statut éditorial
Publié
Date de publication
2010
Volume
31
Numéro
3
Première page
649
Dernière page/numéro d’article
659
Langue
anglais
Résumé
Generalized Born methods are currently among the solvation models most commonly used for biological applications. We reformulate the generalized Born molecular volume method initially described by (Lee et al, 2003, J Phys Chem, 116, 10606; Lee et al, 2003, J Comp Chem, 24, 1348) using fast Fourier transform convolution integrals. Changes in the initial method are discussed and analyzed. Finally, the method is extensively checked with snapshots from common molecular modeling applications: binding free energy computations and docking. Biologically relevant test systems are chosen, including 855-36091 atoms. It is clearly demonstrated that, precision-wise, the proposed method performs as good as the original, and could better benefit from hardware accelerated boards.
PID Serval
serval:BIB_DC2794DC7801
PMID
Date de création
2010-01-08T13:46:15.051Z
Date de création dans IRIS
2025-05-21T05:55:23Z