Economical and Accurate Protocol for Calculating Hydrogen-Bond-Acceptor Strengths
El Kerdawy A, Tautermann CS, Clark T, Fox T (2013)
Publication Status: Published
Publication Type: Journal article
Publication year: 2013
Journal
Publisher: American Chemical Society
Book Volume: 53
Pages Range: 3262-3272
Journal Issue: 12
DOI: 10.1021/ci4006222
Abstract
A series of density functional/basis set combinations and second-order Moller-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.
Authors with CRIS profile
Involved external institutions
Germany (DE)How to cite
APA:
El Kerdawy, A., Tautermann, C.S., Clark, T., & Fox, T. (2013). Economical and Accurate Protocol for Calculating Hydrogen-Bond-Acceptor Strengths. Journal of Chemical Information and Modeling, 53(12), 3262-3272. https://dx.doi.org/10.1021/ci4006222
MLA:
El Kerdawy, Ahmed, et al. "Economical and Accurate Protocol for Calculating Hydrogen-Bond-Acceptor Strengths." Journal of Chemical Information and Modeling 53.12 (2013): 3262-3272.
BibTeX: Download