|
Kitson, D H; Avbelj, F; Moult, J et al. (1993) On achieving better than 1-A accuracy in a simulation of a large protein: Streptomyces griseus protease A. Proc Natl Acad Sci U S A 90:8920-4
|
|
Bajorath, J; Li, Z Q; Fitzgerald, G et al. (1991) Changes in the electron density of the cofactor NADPH on binding to E. coli dihydrofolate reductase. Proteins 11:263-270
|
|
Bajorath, J; Kitson, D H; Kraut, J et al. (1991) The electrostatic potential of Escherichia coli dihydrofolate reductase. Proteins 11:1-12
|
|
Struthers, R S; Kitson, D H; Hagler, A T (1991) Predicted three-dimensional structure of the protease inhibitor domain of the Alzheimer's disease beta-amyloid precursor. Proteins 9:1-11
|
|
Fisher, C L; Roberts, V A; Hagler, A T (1991) Influence of environment on the antifolate drug trimethoprim: energy minimization studies. Biochemistry 30:3518-26
|
|
Bajorath, J; Kraut, J; Li, Z Q et al. (1991) Theoretical studies on the dihydrofolate reductase mechanism: electronic polarization of bound substrates. Proc Natl Acad Sci U S A 88:6423-6
|
|
Bajorath, J; Kitson, D H; Fitzgerald, G et al. (1991) Electron redistribution on binding of a substrate to an enzyme: folate and dihydrofolate reductase. Proteins 9:217-24
|
|
Avbelj, F; Moult, J; Kitson, D H et al. (1990) Molecular dynamics study of the structure and dynamics of a protein molecule in a crystalline ionic environment, Streptomyces griseus protease A. Biochemistry 29:8658-76
|
|
Kitson, D H; Hagler, A T (1988) Catalysis of a rotational transition in a peptide by crystal forces. Biochemistry 27:7176-80
|
|
Dauber-Osguthorpe, P; Roberts, V A; Osguthorpe, D J et al. (1988) Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system. Proteins 4:31-47
|
