Towards understanding solvation effects on the conformational entropy of non-rigid molecules-Reference-Cited by-同舟云学术

Towards understanding solvation effects on the conformational entropy of non-rigid molecules

Published:2022 Issue:20 Volume:24 Page:12249-12259
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Gorges Johannes¹^ORCID,Grimme Stefan¹^ORCID,Hansen Andreas¹^ORCID,Pracht Philipp²^ORCID

Affiliation:

1. Mulliken Center for Theoretical Chemistry, Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115 Bonn, Germany

2. Institute for Physical Chemistry, RWTH Aachen University, Melatener Str. 20, 52056 Aachen, Germany

Abstract

Changes of the conformational entropy due to solvation are investigated using efficient semiempirical quantum-chemical methods and continuum solvation models.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP05805C

Reference76 articles.

1. Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

2. Predicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic structure methods

3. Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules

4. Practical Aspects of Free-Energy Calculations: A Review

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