Predicting hydration free energies of polyfunctional organic molecules using molecular dynamics simulations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F46747885%3A24620%2F13%3A%230000410" target="_blank" >RIV/46747885:24620/13:#0000410 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Predicting hydration free energies of polyfunctional organic molecules using molecular dynamics simulations
Original language description
Free energies of solvation in water have been computed for several small organic molecules by molecular dynamics simulation using the CHARMM general additive fixed-charge force field with an explicit solvent. In addition to standard thermodynamic conditions, the reliability of the force field in predicting values at high temperatures and pressures was investigated. We found that even though there is steady progress in the reliability of modern force fields, even the most recent general fixed-charge potential is not able to reliably reproduce experimental values of the hydration free energy for a wide range of molecules and conditions. For our test set we find an overall RMS error of 5.23 kJ/mol at standard thermodynamic conditions, and 6.45 kJ/mol at higher temperatures and pressures. We further compare the results with published results using a different general force field.
Czech name
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Czech description
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Classification
Type
O - Miscellaneous
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
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)
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů