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@inproceedings{588683,
author = {Fadrná, Eva and Koča, Jaroslav and Šponer, Jiří},
address = {Praha},
booktitle = {Workshop on Modelling interactions in Biomolecules II},
keywords = {molecular dynamics simulations; human telomere; free energy},
language = {eng},
location = {Praha},
pages = {O},
publisher = {Karlova Univerzita Praha},
title = {Influence of Ion Parameters On Molecular Dynamics and/or Free Energy Calculation},
year = {2005}
}
TY - JOUR
ID - 588683
AU - Fadrná, Eva - Koča, Jaroslav - Šponer, Jiří
PY - 2005
TI - Influence of Ion Parameters On Molecular Dynamics and/or Free Energy Calculation
PB - Karlova Univerzita Praha
CY - Praha
KW - molecular dynamics simulations
KW - human telomere
KW - free energy
N2 - Molecular modeling studies of DNA quadruplexes by means of several computational approaches including ns-scale MD simulation, Locally Enhanced Sampling and MM-PBSA. Simple model of ion description influences entire potential energy surface and may shift the molecule from experimental geometry. A lot of attention should be paid to force-field adjustment in order to reach true picture of the structure.
ER -
FADRNÁ, Eva, Jaroslav KOČA a Jiří ŠPONER. Influence of Ion Parameters On Molecular Dynamics and/or Free Energy Calculation. In \textit{Workshop on Modelling interactions in Biomolecules II}. Praha: Karlova Univerzita Praha, 2005, s.~O, 1 s.
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