Guy Grant

Pinpointing anthrax-toxin inhibitors.

Identification of ligand binding sites on proteins using a multi-scale approach.

Docking of flexible molecules using multiscale ligand representations.

Catalytic enantioselective [3 + 2]-cycloadditions of diazoketone-derived aryl-substituted carbonyl ylides.

Energetic and stereochemical effects of the protein environment on substrate: a theoretical study of methylmalonyl-CoA mutase.

Calculation of protein domain structural similarity using two-dimensional representations.

A role for glycine in the gating of plant NMDA-like receptors.

The C-4 stereochemistry of leucocyanidin substrates for anthocyanidin synthase affects product selectivity.

Combating bioterrorism with personal computers.

Evaluation of structural similarity based on reduced dimensionality representations of protein structure.

The function of the amino terminal domain in NMDA receptor modulation.

Helix-forming carbohydrate amino acids.

Kanamycin reveals the role played by glutamate receptors in shaping plant resource allocation.

A solvent induced mechanism for conformational change.

Diketoacid HIV-1 integrase inhibitors: An ab initio study.

Characterization and tissue-specific expression of two lepidopteran farnesyl diphosphate synthase homologs: implications for the biosynthesis of ethyl-substituted juvenile hormones.

Role of aromatic amino acids in protein-nucleic acid recognition.

The effect of solvation on biomolecular conformation: 2-amino-1-phenylethanol.

Classification of proteins based on similarity of two-dimensional protein maps.

Dynamics of conserved waters in human Hsp90: implications for drug design.

A network of dynamically conserved residues deciphers the motions of maltose transporter.

Structure, electronic circular dichroism and Raman optical activity in the gas phase and in solution: a computational and experimental investigation.

Unraveling evolutionary constraints: a heterogeneous conservation in dynamics of the titin Ig domains.

Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation.

The distinct conformational dynamics of K-Ras and H-Ras A59G.

Binding modes of diketo-acid inhibitors of HIV-1 integrase: a comparative molecular dynamics simulation study.

The Structure of Liquid Benzene.

Modeling Aromatic Liquids:  Toluene, Phenol, and Pyridine.