Assessing the Accuracy and Performance of Implicit Solvent Models for Drug Molecules: Conformational Ensemble Approaches

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F13%3A10191809" target="_blank" >RIV/00216208:11310/13:10191809 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/13:00394160 RIV/61989592:15310/13:33148140
Result on the web
<a href="http://pubs.acs.org/doi/abs/10.1021/jp402117c" target="_blank" >http://pubs.acs.org/doi/abs/10.1021/jp402117c</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp402117c" target="_blank" >10.1021/jp402117c</a>

Result language
angličtina
Original language name
Assessing the Accuracy and Performance of Implicit Solvent Models for Drug Molecules: Conformational Ensemble Approaches
Original language description
The accuracy and performance of implicit solvent methods for solvation free energy calculations were assessed on a set of 20 neutral drug molecules. Molecular dynamics (MD) provided ensembles of conformations in water and water saturated octanol. The solvation free energies were calculated by popular implicit solvent models based on quantum mechanical (QM) electronic densities (COSMO-RS, MST, SMD) as well as on molecular mechanical (MM) point-charge models (GB, PB). The performance of the implicit models was tested by a comparison with experimental water-octanol transfer free energies (AG,) by using single- and multiconformation approaches. MD simulations revealed difficulties in a priori estimation of the flexibility features of the solutes from simple structural descriptors, such as the number of rotatable bonds. An increasing accuracy of the calculated Delta G(ow) was observed in the following order: GB1 similar to PB < GI37 << MST < SMD similar to COSMO-RS with a clear distinction
Czech name
—
Czech description
—

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)