Replica Exchange with Solute Tempering: A Method for Sampling Biological Systems in Explicit Water von Liu, Pu, Kim, Byungchan, Friesner, Richard A., Berne, B. J.

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On the Calculation of Diffusion Coefficients in Confined Fluids and Interfaces with an Application to the Liquid−Vapor Interface of Water von Liu, Pu, Harder, Edward, Berne, B. J

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Observation of a dewetting transition in the collapse of the melittin tetramer von Liu, Pu, Huang, Xuhui, Zhou, Ruhong, Berne, B. J.

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Importance of accurate charges in molecular docking: Quantum mechanical/molecular mechanical (QM/MM) approach von Cho, Art E., Guallar, Victor, Berne, Bruce J., Friesner, Richard

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Probing the chemistry of thioredoxin catalysis with force von Wiita, Arun P., Perez-Jimenez, Raul, Walther, Kirstin A., Gräter, Frauke, Berne, B. J., Holmgren, Arne, Sanchez-Ruiz, Jose M., Fernandez, Julio M.

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Why Is the Partial Molar Volume of CO2 So Small When Dissolved in a Room Temperature Ionic Liquid? Structure and Dynamics of CO2 Dissolved in [Bmim+] [PF6 -] von Huang, Xuhui, Margulis, Claudio J, Li, Yuhui, Berne, Bruce J

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Hydrophobic Collapse in Multidomain Protein Folding von Zhou, Ruhong, Huang, Xuhui, Margulis, Claudio J., Berne, Bruce J.

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Integrated Modeling Program, Applied Chemical Theory (IMPACT) von Banks, Jay L., Beard, Hege S., Cao, Yixiang, Cho, Art E., Damm, Wolfgang, Farid, Ramy, Felts, Anthony K., Halgren, Thomas A., Mainz, Daniel T., Maple, Jon R., Murphy, Robert, Philipp, Dean M., Repasky, Matthew P., Zhang, Linda Y., Berne, Bruce J., Friesner, Richard A., Gallicchio, Emilio, Levy, Ronald M.

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The Free Energy Landscape for β Hairpin Folding in Explicit Water von Zhou, Ruhong, Berne, Bruce J., Germain, Robert

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Can a Continuum Solvent Model Reproduce the Free Energy Landscape of a β-Hairpin Folding in Water? von Zhou, Ruhong, Berne, Bruce J.

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Dewetting-Induced Collapse of Hydrophobic Particles von Huang, X., Margulis, C. J., Berne, B. J.

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Computer Simulation of a “Green Chemistry” Room-Temperature Ionic Solvent von Margulis, C. J, Stern, H. A, Berne, B. J

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Hydrogen-Bond Kinetics in the Solvation Shell of a Polypeptide von Xu, Huafeng, Berne, B. J

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Thermal and Structural Stability of Adsorbed Proteins von Sharma, Sumit, Berne, B.J., Kumar, Sanat K.

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Hydrogen-Bond Dynamics in the Air−Water Interface von Liu, Pu, Harder, Edward, Berne, B. J

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Dynamics of Water Confined in the Interdomain Region of a Multidomain Protein von Hua, Lan, Huang, Xuhui, Zhou, Ruhong, Berne, B. J

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Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from ab Initio Quantum Chemistry von Kaminski, George A, Stern, Harry A, Berne, B. J, Friesner, Richard A

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Can Water Polarizability Be Ignored in Hydrogen Bond Kinetics? von Xu, Huafeng, Stern, Harry A, Berne, B. J

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Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests von Kaminski, George A., Stern, Harry A., Berne, B. J., Friesner, Richard A., Cao, Yixiang X., Murphy, Robert B., Zhou, Ruhong, Halgren, Thomas A.

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Polarizable Molecules in the Vibrational Spectroscopy of Water von Harder, Edward, Eaves, Joel D., Tokmakoff, Andrei, Berne, B. J.

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