Reparametrization of the COSMO Solvent Model for Semiempirical Methods PM6 and PM7

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F19%3A00501585" target="_blank" >RIV/61388963:_____/19:00501585 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11310/19:10409829

Výsledek na webu

<a href="https://pubs.acs.org/doi/10.1021/acs.jcim.8b00681" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jcim.8b00681</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jcim.8b00681" target="_blank" >10.1021/acs.jcim.8b00681</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Reparametrization of the COSMO Solvent Model for Semiempirical Methods PM6 and PM7

Popis výsledku v původním jazyce

An accurate description of solvation effects is of high importance in modeling biomolecular systems. Our main interest is to find an accurate yet efficient solvation model for semiempirical quantum-mechanical methods applicable to large protein-ligand complexes in the context of computer-aided drug design. We present a survey of readily available methods and a new reparametrization of the COSMO solvent model for PM6 and PM7 calculations in MOPAC. We have tested the reparametrized method on validation data sets of small drug-like molecules for which experimental solvation free energies are available as well as on a set of large model systems of the active site of carbonic anhydrase II interacting with a series of ligands for which experimental affinity values are known. In both cases, there is a significant improvement in accuracy after the reparametrization and the addition of a nonpolar term to the COSMO solvent model.

Název v anglickém jazyce

Reparametrization of the COSMO Solvent Model for Semiempirical Methods PM6 and PM7

Popis výsledku anglicky

An accurate description of solvation effects is of high importance in modeling biomolecular systems. Our main interest is to find an accurate yet efficient solvation model for semiempirical quantum-mechanical methods applicable to large protein-ligand complexes in the context of computer-aided drug design. We present a survey of readily available methods and a new reparametrization of the COSMO solvent model for PM6 and PM7 calculations in MOPAC. We have tested the reparametrized method on validation data sets of small drug-like molecules for which experimental solvation free energies are available as well as on a set of large model systems of the active site of carbonic anhydrase II interacting with a series of ligands for which experimental affinity values are known. In both cases, there is a significant improvement in accuracy after the reparametrization and the addition of a nonpolar term to the COSMO solvent model.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

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

2019

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Information and Modeling

ISSN

1549-9596

e-ISSN

—

Svazek periodika

59

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

229-235

Kód UT WoS článku

000457206200023

EID výsledku v databázi Scopus

2-s2.0-85059760581