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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Basic information
Original name Influence of Ion Parameters On Molecular Dynamics and/or Free Energy Calculation
Name in Czech Vliv parametrů iontů na výpočet molekulové dynamiky a/nebo volné energie
Authors FADRNÁ, Eva (203 Czech Republic, guarantor), Jaroslav KOČA (203 Czech Republic) and Jiří ŠPONER (203 Czech Republic).
Edition Praha, Workshop on Modelling interactions in Biomolecules II, p. O, 1 pp. 2005.
Publisher Karlova Univerzita Praha
Other information
Original language English
Type of outcome Proceedings paper
Field of Study 10610 Biophysics
Country of publisher Czech Republic
Confidentiality degree is not subject to a state or trade secret
RIV identification code RIV/00216224:14310/05:00014159
Organization unit Faculty of Science
Keywords in English molecular dynamics simulations; human telomere; free energy
Tags free energy, human telomere, molecular dynamics simulations
Changed by Changed by: Mgr. Eva Fadrná, Ph.D., učo 1573. Changed: 18/11/2005 12:44.
Abstract
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.
Abstract (in Czech)
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.
Links
MSM0021622413, plan (intention)Name: Proteiny v metabolismu a při interakci organismů s prostředím
Investor: Ministry of Education, Youth and Sports of the CR, Proteins in metabolism and interaction of organisms with the environment
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