J Chem Inf Model - Characterization of biaryl torsional energetics and its treatment in OPLS all-atom force fields.

Tópicos

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Resumo

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 ?C) are also reported.

Resumo Limpo

frequenc biaryl substructur databas approv oral drug analyz led design prototyp biaryl plus arylpyridinon parametr opl allatom forc field bond stretch anglebend torsion paramet develop reproduc mp geometri torsion energi profil transfer new paramet test applic three addit biaryl torsion energet biaryl molecul analyz factor lead prefer planar nonplanar geometri identifi liquid biphenyl comput densiti heat vapor boil point c also report

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