Dataset of molecular dynamics simulation trajectories of amino-acid solutions with various force fields, water models and modified force field parameters
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985882%3A_____%2F20%3A00538173" target="_blank" >RIV/67985882:_____/20:00538173 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.dib.2020.105483" target="_blank" >https://doi.org/10.1016/j.dib.2020.105483</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.dib.2020.105483" target="_blank" >10.1016/j.dib.2020.105483</a>
Alternative languages
Result language
angličtina
Original language name
Dataset of molecular dynamics simulation trajectories of amino-acid solutions with various force fields, water models and modified force field parameters
Original language description
We present molecular dynamics (MD) trajectories of water solutions of eight zwitterionic amino-acids (L- form) glycine (GLY), alanine (ALA), proline (PRO), threonine (THR), leucine (LEU), glutamine (GLN), histidine (HIS) and tyrosine (TYR) using various force field (OPLS-AA, Amber99ff-SB, GROMOS96 54a7, CHARMMI9) and water model (SPC/E, TIP3P) combinations. Additionally, we present OPLS-AA molecular dynamics (MD) trajectories for alanine (ALA), leucine (LEU), glutamine (GLN), and tyrosine (TYR) varying the values of major force field parameters: charge on all amino acid atoms, bond length (all amino acid bonds), Lennard-Jones potential epsilon parameter and stiffness of bond angles. Our data enable to uncover sensitivity of molecular dynamics derived analysis to variation of force field and water models and force field parameters. This data set was used to understand the effect of molecular dynamics parameters on dielectric properties of amino acid solutions
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20201 - Electrical and electronic engineering
Result continuities
Project
<a href="/en/project/GA18-23597S" target="_blank" >GA18-23597S: High-frequency microdevices for controlling protein nanomotors</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Data in Brief
ISSN
2352-3409
e-ISSN
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Volume of the periodical
30
Issue of the periodical within the volume
June
Country of publishing house
DE - GERMANY
Number of pages
5
Pages from-to
105483
UT code for WoS article
000542612000019
EID of the result in the Scopus database
2-s2.0-85083549141