Convergence of Free Energy Profile of Coumarin in Lipid Bilayer

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F12%3A33142336" target="_blank" >RIV/61989592:15310/12:33142336 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/ct2009208" target="_blank" >http://dx.doi.org/10.1021/ct2009208</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct2009208" target="_blank" >10.1021/ct2009208</a>

Result language
angličtina
Original language name
Convergence of Free Energy Profile of Coumarin in Lipid Bilayer
Original language description
Atomistic molecular dynamics (MD) simulations of druglike molecules embedded in lipid bilayers are of considerable interest as models for drug penetration and positioning in biological membranes. Here we analyze partitioning of coumarin in dioleoylphosphatidylcholine (DOPC) bilayer, based on both multiple, unbiased 3 mýs MD simulations (total length) and free energy profiles along the bilayer normal calculated by biased MD simulations (7 mýs in total). The convergences in time of free energy profiles calculated by both umbrella sampling and z-constraint techniques are thoroughly analyzed. Two sets of starting structures are also considered, one from unbiased MD simulation and the other from "pulling" coumarin along the bilayer normal. The structures obtained by pulling simulation contain water defects on the lipid bilayer surface, while those acquired from unbiased simulation have no membrane defects. The free energy profiles converge more rapidly when starting frames from unbiased sim
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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