Prediction of toluene/water partition coefficients of SAMPL9 compounds: comparison of the molecular dynamics force fields GAFF/RESP and GAFF/IPolQ-Mod + LJ-fit-Reference-Cited by-同舟云学术

Prediction of toluene/water partition coefficients of SAMPL9 compounds: comparison of the molecular dynamics force fields GAFF/RESP and GAFF/IPolQ-Mod + LJ-fit

Published:2024 Issue:4 Volume:26 Page:3126-3138
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Sprick Miriam¹²,Raabe Gabriele¹²^ORCID

Affiliation:

1. Institute of Thermodynamics, Technische Universität Braunschweig, Hans-Sommer-Strasse 5, 38106 Braunschweig, Germany

2. Center of Pharmaceutical Engineering, Technische Universität Braunschweig, Franz-Liszt-Strasse 35a, 38106 Braunschweig, Germany

Abstract

Force field comparison including solvation structure analysis for API compounds.

Funder

National Institutes of Health

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D3CP04149B

Reference39 articles.

1. Partition coefficients and their uses

2. P.Augustijns and M. E.Brewster , Solvent systems and their selection in pharmaceutics and biopharmaceutics , Springer , 2007 , vol. 190

3. Statistically optimal analysis of samples from multiple equilibrium states

4. Multidimensional replica-exchange method for free-energy calculations

5. Hamiltonian replica exchange in GROMACS: a flexible implementation

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