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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An evaluation of implicit and explicit solvent model systems for the molecular dynamics simulation of bacteriophage T4 lysozyme von Arnold, Gregory E., 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 175-psec molecular dynamics simulation of camphor-bound cytochrome P-450cam von Paulsen, Mark D., 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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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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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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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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Finding the global minimum: a fuzzy end elimination implementation von Keller, Donald A., Shibata, Masayuki, Marcus, Emil, Ornstein, Rick L., Rein, Robert

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

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Controlling the regiospecificity and coupling of cytochrome P450cam: T185F mutant increases coupling and abolishes 3‐hydroxynorcamphor product von Paulsen, Mark D., Ornstein, Rick L., Filipovic, Djordje, Sligar, Stephen G.

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A method for determining the positions of polar hydrogens added to a protein structure that maximizes protein hydrogen bonding von Bass, Michael B., Hopkins, Derek F., Jaquysh, W. Andrew N., Ornstein, Rick L.

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Dramatic differences in the motions of the mouth of open and closed cytochrome P450BM-3 by molecular dynamics simulations von Paulsen, Mark D., Ornstein, Rick L.

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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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Inherent DNA curvature and flexibility correlate with TATA box functionality von Norberto de Souza, Osmar, Ornstein, Rick L.

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A molecular dynamics simulation of bacteriophage T4 lysozyme von Arnold, Gregory E., Ornstein, Rick L.

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Correlation of crystallographically Determined and Computationally Predicted Hydrogen-Bonded Pairing Configurations of Nucleic Acid Bases von Ornstein, Rick L., Fresco, Jacques R.

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Point charge representation of multicenter multipole moments in calculation of electrostatic properties von Sokalski, W. A., Shibata, M., Ornstein, R. L., Rein, R.

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Correlation of Tm and sequence of DNA duplexes with ΔH computed by an improved empirical potential method von Ornstein, Rick L., Fresco, Jacques R.

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