College of Marine Science
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Pinpointing anthrax-toxin inhibitors.
Nature biotechnology Feb, 2002 | Pubmed ID: 11821849
Identification of ligand binding sites on proteins using a multi-scale approach.
Journal of the American Chemical Society Mar, 2002 | Pubmed ID: 11878989
Docking of flexible molecules using multiscale ligand representations.
Journal of medicinal chemistry Oct, 2002 | Pubmed ID: 12361390
Catalytic enantioselective [3 + 2]-cycloadditions of diazoketone-derived aryl-substituted carbonyl ylides.
The Journal of organic chemistry Jan, 2003 | Pubmed ID: 12530886
Energetic and stereochemical effects of the protein environment on substrate: a theoretical study of methylmalonyl-CoA mutase.
Journal of the American Chemical Society Jan, 2003 | Pubmed ID: 12537507
Calculation of protein domain structural similarity using two-dimensional representations.
Journal of chemical information and computer sciences Jan-Feb, 2003 | Pubmed ID: 12546546
A role for glycine in the gating of plant NMDA-like receptors.
The Plant journal : for cell and molecular biology Sep, 2003 | Pubmed ID: 12969432
The C-4 stereochemistry of leucocyanidin substrates for anthocyanidin synthase affects product selectivity.
Bioorganic & medicinal chemistry letters Nov, 2003 | Pubmed ID: 14552794
Combating bioterrorism with personal computers.
Journal of molecular graphics & modelling Jul, 2004 | Pubmed ID: 15182806
Evaluation of structural similarity based on reduced dimensionality representations of protein structure.
Protein engineering, design & selection : PEDS May, 2004 | Pubmed ID: 15187225
The function of the amino terminal domain in NMDA receptor modulation.
Journal of molecular graphics & modelling Jan, 2005 | Pubmed ID: 15670959
Helix-forming carbohydrate amino acids.
The Journal of organic chemistry Mar, 2005 | Pubmed ID: 15760191
Kanamycin reveals the role played by glutamate receptors in shaping plant resource allocation.
The Plant journal : for cell and molecular biology Aug, 2005 | Pubmed ID: 16045471
A solvent induced mechanism for conformational change.
Chemical communications (Cambridge, England) Apr, 2006 | Pubmed ID: 16550275
Diketoacid HIV-1 integrase inhibitors: An ab initio study.
The journal of physical chemistry. A Jun, 2005 | Pubmed ID: 16833876
Characterization and tissue-specific expression of two lepidopteran farnesyl diphosphate synthase homologs: implications for the biosynthesis of ethyl-substituted juvenile hormones.
Proteins Nov, 2006 | Pubmed ID: 16972283
Role of aromatic amino acids in protein-nucleic acid recognition.
Biopolymers Apr 5-15, 2007 | Pubmed ID: 17219397
The effect of solvation on biomolecular conformation: 2-amino-1-phenylethanol.
The journal of physical chemistry. B Aug, 2007 | Pubmed ID: 17672488
Classification of proteins based on similarity of two-dimensional protein maps.
Biophysical chemistry Nov, 2008 | Pubmed ID: 18814947
Dynamics of conserved waters in human Hsp90: implications for drug design.
Journal of the Royal Society, Interface / the Royal Society Dec, 2008 | Pubmed ID: 18826913
A network of dynamically conserved residues deciphers the motions of maltose transporter.
Proteins Aug, 2009 | Pubmed ID: 19274733
Structure, electronic circular dichroism and Raman optical activity in the gas phase and in solution: a computational and experimental investigation.
Physical chemistry chemical physics : PCCP Apr, 2005 | Pubmed ID: 19787965
Unraveling evolutionary constraints: a heterogeneous conservation in dynamics of the titin Ig domains.
FEBS letters Mar, 2010 | Pubmed ID: 20171214
Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation.
PLoS computational biology , 2010 | Pubmed ID: 20711360
The distinct conformational dynamics of K-Ras and H-Ras A59G.
PLoS computational biology , 2010 | Pubmed ID: 20838576
Binding modes of diketo-acid inhibitors of HIV-1 integrase: a comparative molecular dynamics simulation study.
Journal of molecular graphics & modelling Jun, 2011 | Pubmed ID: 21531158
The Structure of Liquid Benzene.
Journal of chemical theory and computation Jul, 2006 | Pubmed ID: 26633054
Modeling Aromatic Liquids: Toluene, Phenol, and Pyridine.
Journal of chemical theory and computation Mar, 2007 | Pubmed ID: 26637033
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