Reaction Pathways and Energy Barriers for Alkaline Hydrolysis of Carboxylic Acid Esters in Water Studied by a Hybrid Supermolecule-Polarizable Continuum Approach von Zhan, Chang-Guo, Landry, Donald W, Ornstein, Rick L

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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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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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Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics von Koca, Jaroslav, Zhan, Chang-Guo, Rittenhouse, Robert C., Ornstein, Rick L.

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Energy Barriers for Alkaline Hydrolysis of Carboxylic Acid Esters in Aqueous Solution by Reaction Field Calculations von Zhan, Chang-Guo, Landry, Donald W, Ornstein, Rick L

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Mobility of the Active Site Bound Paraoxon and Sarin in Zinc-Phosphotriesterase by Molecular Dynamics Simulation and Quantum Chemical Calculation von Koča, Jaroslav, Zhan, Chang-Guo, Rittenhouse, Robert C, Ornstein, Rick L

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Theoretical Determination of Two Structural Forms of the Active Site in Cadmium-Containing Phosphotriesterases von Zheng, Fang, Zhan, Chang-Guo, Ornstein, Rick 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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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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Inherent DNA curvature and flexibility correlate with TATA box functionality von Norberto de Souza, Osmar, 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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A 175-psec molecular dynamics simulation of camphor-bound cytochrome P-450cam von Paulsen, Mark D., Ornstein, Rick L.

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Molecular dynamics of subtilisin Carlsberg in aqueous and nonaqueous solutions von Zheng, Ya-Jun, Ornstein, Rick L

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Protein hinge bending as seen in molecular dynamics simulations of native and M61 mutant T4 lysozymes von Arnold, Gregory E., 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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Theoretical studies of reaction pathways and energy barriers for alkaline hydrolysis of phosphotriesterase substrates paraoxon and related toxic phosphofluoridate nerve agents

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Binding free energy calculations for P450cam-substrate complexes von Paulsen, Mark D., Ornstein, Rick L.

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