Financial and social complications as barriers to satisfaction with life among living kidney donors von Simmerling, Mary C

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The Amber biomolecular simulation programs von Case, David A., Cheatham III, Thomas E., Darden, Tom, Gohlke, Holger, Luo, Ray, Merz Jr, Kenneth M., Onufriev, Alexey, Simmerling, Carlos, Wang, Bing, Woods, Robert J.

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HIV-1 Protease Flaps Spontaneously Open and Reclose in Molecular Dynamics Simulations von Hornak, Viktor, Okur, Asim, Rizzo, Robert C., Simmerling, Carlos

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All-Atom Structure Prediction and Folding Simulations of a Stable Protein von Simmerling, Carlos, Strockbine, Bentley, Roitberg, Adrian E

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Three-Dimensional Molecular Theory of Solvation Coupled with Molecular Dynamics in Amber von Luchko, Tyler, Gusarov, Sergey, Roe, Daniel R, Simmerling, Carlos, Case, David A, Tuszynski, Jack, Kovalenko, Andriy

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Targeting structural flexibility in HIV-1 protease inhibitor binding von Hornak, Viktor, Simmerling, Carlos

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Recipient deaths during donor surgery: A new ethical problem in living donor liver transplantation (LDLT) von Siegler, Mark, Simmerling, Mary C., Siegler, Jessica H., Cronin, David C.

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Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA von Lai, Cheng-Tsung, Li, Huei-Jiun, Yu, Weixuan, Shah, Sonam, Bommineni, Gopal R, Perrone, Victoria, Garcia-Diaz, Miguel, Tonge, Peter J, Simmerling, Carlos

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A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA von Li, Huei-Jiun, Lai, Cheng-Tsung, Pan, Pan, Yu, Weixuan, Liu, Nina, Bommineni, Gopal R, Garcia-Diaz, Miguel, Simmerling, Carlos, Tonge, Peter J

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HIV-1 Protease Flaps Spontaneously Close to the Correct Structure in Simulations Following Manual Placement of an Inhibitor into the Open State von Hornak, Viktor, Okur, Asim, Rizzo, Robert C, Simmerling, Carlos

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Investigation of Salt Bridge Stability in a Generalized Born Solvent Model von Geney, Raphaël, Layten, Melinda, Gomperts, Roberto, Hornak, Viktor, Simmerling, Carlos

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Time-Dependent Diaryl Ether Inhibitors of InhA: Structure-Activity Relationship Studies of Enzyme Inhibition, Antibacterial Activity, and in vivo Efficacy von Pan, Pan, Knudson, Susan E., Bommineni, Gopal R., Li, Huei-Jiun, Lai, Cheng-Tsung, Liu, Nina, Garcia-Diaz, Miguel, Simmerling, Carlos, Patil, Sachindra S., Slayden, Richard A., Tonge, Peter J.

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Improved Efficiency of Replica Exchange Simulations through Use of a Hybrid Explicit/Implicit Solvation Model von Okur, Asim, Wickstrom, Lauren, Layten, Melinda, Geney, Raphäel, Song, Kun, Hornak, Viktor, Simmerling, Carlos

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Generation of accurate protein loop conformations through low-barrier molecular dynamics von Hornak, Viktor, Simmerling, Carlos

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An Improved Reaction Coordinate for Nucleic Acid Base Flipping Studies von Song, Kun, Campbell, Arthur J, Bergonzo, Christina, de los Santos, Carlos, Grollman, Arthur P, Simmerling, Carlos

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The Open Structure of a Multi-Drug-Resistant HIV-1 Protease is Stabilized by Crystal Packing Contacts von Layten, Melinda, Hornak, Viktor, Simmerling, Carlos

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Computer Determination of Peptide Conformations in Water: Different Roads to Structure von Simmerling, Carlos L., Elber, Ron

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Using PC clusters to evaluate the transferability of molecular mechanics force fields for proteins von Okur, Asim, Strockbine, Bentley, Hornak, Viktor, Simmerling, Carlos

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Folding Cooperativity in a Three-stranded β-Sheet Model von Roe, Daniel R., Hornak, Viktor, Simmerling, Carlos

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Dynamic Behavior of DNA Base Pairs Containing 8-Oxoguanine von Cheng, Xiaolin, Kelso, Catherine, Hornak, Viktor, de los Santos, Carlos, Grollman, Arthur P, Simmerling, Carlos

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