Direct calculation of 1-octanol–water partition coefficients from adaptive biasing force molecular dynamics simulations-Reference-Cited by-同舟云学术

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Direct calculation of 1-octanol–water partition coefficients from adaptive biasing force molecular dynamics simulations

Published:2012-07-07 Issue:1 Volume:137 Page:014502
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Bhatnagar Navendu,Kamath Ganesh,Chelst Issac,Potoff Jeffrey J.

Funder

National Science Foundation

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4730040

Reference75 articles.

1. p-σ-π Analysis. A Method for the Correlation of Biological Activity and Chemical Structure

2. Partition coefficients and their uses

3. High throughput physicochemical profiling for drug discovery

4. Improved method for estimating bioconcentration/bioaccumulation factor from octanol/water partition coefficient

5. Partition coefficient to measure bioconcentration potential of organic chemicals in fish

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