Reparametrization of the COSMO Solvent Model for Semiempirical Methods PM6 and PM7
The result's identifiers
Result code in 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>
Alternative codes found
RIV/00216208:11310/19:10409829
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Reparametrization of the COSMO Solvent Model for Semiempirical Methods PM6 and PM7
Original language description
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.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
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
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Information and Modeling
ISSN
1549-9596
e-ISSN
—
Volume of the periodical
59
Issue of the periodical within the volume
1
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
229-235
UT code for WoS article
000457206200023
EID of the result in the Scopus database
2-s2.0-85059760581