FADRNÁ, Eva, Jaroslav KOČA and Jiří ŠPONER. Influence of Ion Parameters On Molecular Dynamics and/or Free Energy Calculation (Influence of Ion Parameters On Molecular Dynamics and/or Free Energy Calculatio). In Workshop on Modelling interactions in Biomolecules II. Praha: Karlova Univerzita Praha, 2005, p. O, 1 pp. |
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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 and Jiří ŠPONER. Influence of Ion Parameters On Molecular Dynamics and/or Free Energy Calculation (Influence of Ion Parameters On Molecular Dynamics and/or Free Energy Calculatio). In \textit{Workshop on Modelling interactions in Biomolecules II}. Praha: Karlova Univerzita Praha, 2005, p.~O, 1 pp.
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