A Theoretical Study of the Structures of Flavin in Different Oxidation and Protonation States von Zheng, Ya-Jun, Ornstein, Rick L

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Molecular dynamics study of time-correlated protein domain motions and molecular flexibility: cytochrome P450BM-3 von Arnold, G.E., Ornstein, R.L.

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Effect of periodic box size on aqueous molecular dynamics simulation of a DNA dodecamer with particle-mesh Ewald method von de Souza, O.N., Ornstein, R.L.

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Determination of Two Structural Forms of Catalytic Bridging Ligand in Zinc−Phosphotriesterase by Molecular Dynamics Simulation and Quantum Chemical Calculation von Zhan, Chang-Guo, de Souza, Osmar Norberto, Rittenhouse, Robert, Ornstein, Rick L

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Theoretical Studies of Fundamental Pathways for Alkaline Hydrolysis of Carboxylic Acid Esters in Gas Phase von Zhan, Chang-Guo, Landry, Donald W, Ornstein, Rick L

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A Molecular Dynamics and Quantum Mechanics Analysis of the Effect of DMSO on Enzyme Structure and Dynamics:  Subtilisin von Zheng, Ya-Jun, Ornstein, Rick L

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What Happens to Salt-Bridges in Nonaqueous Environments:  Insights from Quantum Mechanics Calculations von Zheng, Ya-Jun, Ornstein, Rick L

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Mechanism of Nucleophilic Aromatic Substitution of 1-Chloro-2,4-dinitrobenzene by Glutathione in the Gas Phase and in Solution. Implications for the Mode of Action of Glutathione S... von Zheng, Ya-Jun, Ornstein, Rick L

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Role of Active Site Tyrosine in Glutathione S-Transferase:  Insights from a Theoretical Study on Model Systems von Zheng, Ya-Jun, Ornstein, Rick L

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Ethylbenzene hydroxylation by cytochrome P450cam von Filipovic, D., Paulsen, M.D., Loida, P.J., Sligar, S.G., Ornstein, R.L.

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A combined density functional theory/molecular mechanics formalism and its application to small water clusters von Long, X.P, Nicholas, J.B, Guest, M.F, Ornstein, R.L

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Rational approach to improving reductive catalysis by cytochrome P450cam von Manchester, J.I., Ornstein, R.L.

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Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties von Sokalski, W.A., Shibata, M., Rein, R., Ornstein, R.L.

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Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides von Sokalski, W.A., Keller, D.A., Ornstein, R.L., Rein, R.

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Protein structure prediction based on statistical potential von Sun, S., Luo, N., Ornstein, R.L., Rein, R.

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Nucleic acid base and carcinogen metabolite specificities during intercalative interactions between DNA and 4-nitroquinoline 1-oxide von Ornstein, R.L., Rein, R.

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