title: Economical and accurate protocol for calculating hydrogen-bond-acceptor strengths.
abstract: A series of density functional/basis set combinations and second-order Møller-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.affiliation: Computer-Chemie-Centrum, Friedrich-Alexander-Universität Erlangen-Nürnberg , Nägelsbachstraße 25, 91052 Erlangen, Germany.
authors.forename: Ahmed
authors.initials: A
authors.lastname: El Kerdawy
authors.forename: Christofer S
authors.initials: CS
authors.lastname: Tautermann
authors.forename: Timothy
authors.initials: T
authors.lastname: Clark
authors.forename: Thomas
authors.initials: T
authors.lastname: Fox
mesh_terms: D015195:Drug Design; D057166:High-Throughput Screening Assays / Q000191:economics; D006801:Humans; D006860:Hydrogen Bonding; D008024:Ligands; D000432:Methanol / Q000737:chemistry*; D008956:Models, Chemical; D010636:Phenols / Q000737:chemistry; D011506:Proteins / Q000737:chemistry; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics; D014584:User-Computer Interface; D014867:Water / Q000737:chemistry*
chemical_list: D008024:Ligands; D010636:Phenols; D011506:Proteins; D014867:Water; C106880:4-fluorophenol; D000432:Methanol