Assessing the Accuracy and Performance of Implicit Solvent Models for Drug Molecules: Conformational Ensemble Approaches-Reference-Cited by-同舟云学术

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

Published:2013-05-06 Issue:19 Volume:117 Page:5950-5962
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Kolář Michal¹²,Fanfrlík Jindřich¹,Lepšík Martin¹,Forti Flavio³,Luque F. Javier³,Hobza Pavel¹⁴

Affiliation:

1. Institute of Organic Chemistry and Biochemistry and Gilead Sciences & IOCB Research Center, Academy of Sciences of the Czech Republic, v.v.i., 166 10 Prague 6, Czech Republic

2. Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Albertov 6, 128 43 Prague 2, Czech Republic

3. Departament de Fisicoquímica and Institut de Biomedicina (IBUB), Facultat de Farmàcia, Universitat de Barcelona, Campus de l’Alimentació, Santa Coloma de Gramenet, Spain

4. Regional Center of Advanced Technologies and Materials, Department of Physical Chemistry, Palacky University, 771 46 Olomouc, Czech Republic

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp402117c

Reference97 articles.

1. Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

2. Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems

3. Recent advances in the development and application of implicit solvent models in biomolecule simulations

4. Quantum Mechanical Continuum Solvation Models

5. Can a continuum solvent model reproduce the free energy landscape of a -hairpin folding in water?

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