About using the approximate fields to calculate the electrostatic potential distribution of membrane channels

Autor:	A. V. Dmitriev, Vsevolod A. Tverdislov, I. V. Markov, V. G. Baryshnikov
Rok vydání:	2005
Předmět:	Inorganic Chemistry Solid-state physics Chemistry Gramicidine Physics::Atomic and Molecular Clusters Materials Chemistry Membrane channel Polar Physical and Theoretical Chemistry Atomic physics Molecular physics Force field (chemistry) Ionic Channels
Zdroj:	Journal of Structural Chemistry. 46:603-607
ISSN:	1573-8779 0022-4766
DOI:	10.1007/s10947-006-0177-z
Popis:	By the example of gramicidine channel, a comparative analysis of different approximate representations (heavy atoms, polar protons, near-by atoms) of AMBER force field has been carried out to calculate the electrostatic potential distribution of ionic channels in biological membranes. The results obtained are compared with the potential computed in a full-atom representation. The use of approximate representations is shown to lead to estimated errors of the potential.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::cd47271ea4b1da1713195d40b6d15975 https://doi.org/10.1007/s10947-006-0177-z Zobrazit plný text záznamu Plný text ve formátu PDF