Alkane/Water Partition Coefficient Calculation Based on the Modified AM1 Method and Internal Hydrogen Bonding Sampling Using COSMO-RS
Author:
Affiliation:
1. Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands
2. Siemens Industry Software Netherlands B.V., Galileiweg 8, 2333 BD Leiden, The Netherlands
Funder
H2020 Industrial Leadership
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c01478
Reference63 articles.
1. Coarse-Grained Models for Automated Fragmentation and Parametrization of Molecular Databases
2. Calculation of Diffusion Coefficients through Coarse-Grained Simulations Using the Automated-Fragmentation-Parametrization Method and the Recovery of Wilke–Chang Statistical Correlation
3. Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set
4. Blind prediction of cyclohexane–water distribution coefficients from the SAMPL5 challenge
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