Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 53, Issue 5, Pages 1191-1199Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ci4001597
Keywords
-
Categories
Funding
- National Institutes of Health [GM32136]
- IF's Foundation for Pharmaceutical Research
Ask authors/readers for more resources
The frequency of biaryl substructures in a database of approved oral drugs has been analyzed. This led to designation of 20 prototypical biaryls plus 10 arylpyridinones for parametrization in the OPLS all-atom force fields. Bond stretching, angle-bending, and torsional parameters were developed to reproduce the MP2 geometries and torsional energy profiles. The transferability of the new parameters was tested through their application to three additional biaryls. The torsional energetics for the 33 biaryl molecules are analyzed and factors leading to preferences for planar and nonplanar geometries are identified. For liquid biphenyl, the computed density and heat of vaporization at the boiling point (255 degrees C) are also reported.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available