J Chem Inf Model - Economical and accurate protocol for calculating hydrogen-bond-acceptor strengths.

Tópicos

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Resumo

A series of density functional/basis set combinations and second-order M?ller-Plesset calculations have been used to test their ability to reproduce the trends observed experimentally for the strengths of hydrogen-bond acceptors in order to identify computationally efficient techniques for routine use in the computational drug-design process. The effects of functionals, basis sets, counterpoise corrections, and constraints on the optimized geometries were tested and analyzed, and recommendations (M06-2X/cc-pVDZ and X3LYP/cc-pVDZ with single-point counterpoise corrections or X3LYP/aug-cc-pVDZ without counterpoise) were made for suitable moderately high-throughput techniques.

Resumo Limpo

seri densiti functionalbasi set combin secondord mllerplesset calcul use test abil reproduc trend observ experiment strength hydrogenbond acceptor order identifi comput effici techniqu routin use comput drugdesign process effect function basi set counterpois correct constraint optim geometri test analyz recommend mxccpvdz xlypccpvdz singlepoint counterpois correct xlypaugccpvdz without counterpois made suitabl moder highthroughput techniqu

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