Predicting hydration free energies of polyfunctional organic molecules using molecular dynamics simulations

Kód výsledku v IS VaVaI

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Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Predicting hydration free energies of polyfunctional organic molecules using molecular dynamics simulations

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Predicting hydration free energies of polyfunctional organic molecules using molecular dynamics simulations

Popis výsledku anglicky

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.

Druh

O - Ostatní výsledky

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů