Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistry

Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

(2010) Paul C. D. Hawkins et al.   Journal of Chemical Information and Modeling

QM/MM X-ray refinement of zinc metalloenzymes

(2010) Xue Li et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Quantum Refinement of Protein Structures: Implementation and Application to the Red Fluorescent Protein DsRed.M1

(2010) Ya-Wen Hsiao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantum Refinement of [FeFe] Hydrogenase Indicates a Dithiomethylamine Ligand

(2010) Ulf Ryde et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Recent developments in phasing and structure refinement for macromolecular crystallography

(2009) Paul D Adams et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Accurate Benchmark Calculations on the Gas-Phase Basicities of Small Molecules

(2009) Xiao He et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Conformational Variability of Benzamidinium-Based Inhibitors

(2009) Xue Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Limitations and lessons in the use of X-ray structural information in drug design

(2008) A DAVIS et al.   DRUG DISCOVERY TODAY

Anchoring the Absolute Proton Affinity Scale

(2008) Gábor Czakó et al.   Journal of Chemical Theory and Computation

Toward accurate relative energy predictions of the bioactive conformation of drugs

(2008) Keith T. Butler et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Quantitative quantum chemistry

(2008) Trygve Helgaker et al.   MOLECULAR PHYSICS