A Practical Prediction of LogPo/w through Semiempirical Electronic Structure Calculations with Dielectric Continuum Model-Reference-Cited by-同舟云学术

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A Practical Prediction of LogPo/w through Semiempirical Electronic Structure Calculations with Dielectric Continuum Model

Published:2021-07-15 Issue:7 Volume:94 Page:1807-1814
ISSN:0009-2673
Container-title:Bulletin of the Chemical Society of Japan
language:en
Short-container-title:BCSJ

Author:

Takahashi Teruyuki¹,Matsui Toru²,Hengphasatporn Kowit³,Shigeta Yasuteru³

Affiliation:

1. Department of Physics, Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Ibaraki 305-8571, Japan

2. Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Ibaraki 305-8571, Japan

3. Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Ibaraki 305-8571, Japan

Publisher

The Chemical Society of Japan

Subject

General Chemistry

Link

http://www.journal.csj.jp/doi/pdf/10.1246/bcsj.20210035

Reference46 articles.

1. Theoretical and experimental relationships between soil adsorption, octanol-water partition coefficients, water solubilities, bioconcentration factors, and the parachor

2. Intrinsic Membrane Permeability to Small Molecules

3. Dynamic Electrophoretic Assembly of Metal–Phenolic Films: Accelerated Formation and Cytocompatible Detachment

4. Pathways and Challenges for Biomimetic Desalination Membranes with Sub-Nanometer Channels

5. Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments

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1. Development of Membrane Permeability Coefficient by Means of Novel Molecular Dynamics Methods;YAKUGAKU ZASSHI;2024-05-01

2. Efficient screening of protein-ligand complexes in lipid bilayers using LoCoMock score;Journal of Computer-Aided Molecular Design;2023-03-21

3. Revisiting the Use of Quantum Chemical Calculations in LogPoctanol-water Prediction;Molecules;2023-01-13

4. Investigation of Computational Methods for Membrane Permeability of Middle-Sized Molecules;Journal of Computer Chemistry, Japan;2022

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