The Role of Molecular Dynamics Potential of Mean Force Calculations in the Investigation of Enzyme Catalysis von Yang, Y, Pan, L, Lightstone, F C, Merz, Jr, K M

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Application of a Physiologically Based Pharmacokinetic Model to Study Theophylline Metabolism and Its Interactions With Ciprofloxacin and Caffeine von Navid, A, Ng, DM, Wong, SE, Lightstone, FC

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Quantitative Assessment of Electrostatic Embedding in Density Functional Theory Calculations of Biomolecular Systems von Fattebert, J.-L, Law, R. J, Bennion, B, Lau, E. Y, Schwegler, E, Lightstone, F. C

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Dynamic density functional theory of multicomponent cellular membranes von Stanton, L. G., Oppelstrup, T., Carpenter, T. S., Ingólfsson, H. I., Surh, M. P., Lightstone, F. C., Glosli, J. N.

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Quantitative structure-activity relationship of flavonoids for inhibition of heterocyclic amine mutagenicity von Hatch, F.T., Lightstone, F.C., Colvin, M.E.

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Pharmacokinetic Characterization in Xenografted Mice of a Series of First-Generation Mimics for HLA-DR Antibody, Lym-1, as Carrier Molecules to Image and Treat Lymphoma von DeNardo, Gerald L, Natarajan, Arutselvan, Hok, Saphon, Perkins, Julie, Cosman, Monique, DeNardo, Sally J, Lightstone, Felice C, Mirick, Gary R, Miers, Laird A, Balhorn, Rodney L

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PhIP Carcinogenicity in Breast Cancer:  Computational and Experimental Evidence for Competitive Interactions with Human Estrogen Receptor von Bennion, Brian J, Cosman, Monique, Lightstone, Felice C, Knize, Mark G, Montgomery, Jennifer L, Bennett, L. Michelle, Felton, James S, Kulp, Kristen S

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Comparison and analysis of zinc and cobalt-based systems as catalytic entities for the hydration of carbon dioxide von Lau, Edmond Y, Wong, Sergio E, Baker, Sarah E, Bearinger, Jane P, Koziol, Lucas, Valdez, Carlos A, Satcher, Jr, Joseph H, Aines, Roger D, Lightstone, Felice C

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Message Passing Interface and Multithreading Hybrid for Parallel Molecular Docking of Large Databases on Petascale High Performance Computing Machines von Zhang, X, Wong, S E, Lightstone, F C

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Identification of Novel Small Molecules That Bind to Two Different Sites on the Surface of Tetanus Toxin C Fragment von Cosman, Monique, Lightstone, Felice C, Krishnan, V. V, Zeller, Loreen, Prieto, Maria C, Roe, Diana C, Balhorn, Rod

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Ground State and Transition State Contributions to the Rates of Intramolecular and Enzymatic Reactions von Bruice, Thomas C, Lightstone, Felice C

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Identification of Novel Small Molecule Ligands That Bind to Tetanus Toxin von Lightstone, Felice C., Prieto, Maria C., Singh, Anup K., Piqueras, Mari Carmen, Whittal, Randy M., Knapp, Mark S., Balhorn, Rod, Roe, Diana C.

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A First-Principles Molecular Dynamics Study of Calcium in Water von Lightstone, Felice C., Schwegler, Eric, Allesch, Markus, Gygi, François, Galli, Giulia

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Modeling, synthesis and characterization of zinc containing carbonic anhydrase active site mimics von Satcher, J.H., Baker, S.E., Kulik, H.J., Valdez, C.A., Krueger, R.L., Lightstone, F.C., Aines, R.D.

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Application of a Physiologically Based Pharmacokinetic Model to Study Theophylline Metabolism and Its Interactions With Ciprofloxacin and Caffeine: Application of a Physiologically... von Navid, A., Ng, D. M., Wong, S. E., Lightstone, F. C.

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Insights into the O-Acetylation Reaction of Hydroxylated Heterocyclic Amines by Human Arylamine N-Acetyltransferases: A Computational Study von Lau, Edmond Y, Felton, James S, Lightstone, Felice C

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A first principles molecular dynamics simulation of the hydrated magnesium ion von Lightstone, Felice C., Schwegler, Eric, Hood, Randolph Q., Gygi, François, Galli, Giulia

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Towards a small molecule, biomimetic carbonic anhydrase model: theoretical and experimental investigations of a panel of Zinc(II) aza-macrocyclic catalysts von Koziol, L, Valdez, C A, Baker, S E, Lau, E Y, Floyd, W C, Wong, S E, Satcher, J H, Lightstone, F C, Aines, R D

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Discovery, SAR, and Radiolabeling of Halogenated Benzimidazole Carboxamide Antagonists as Useful Tools for (alpha)4(beta)1 Integrin Expressed on T- and B-cell Lymphomas von Carpenter, R D, Natarajan, A, Lau, E Y, Andrei, M, Solano, D M, Lightstone, F C, DeNardo, S J, Lam, K S, Kurth, M J

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Characteristics of dimeric (bis) bidentate selective high affinity ligands as HLA-DR10 beta antibody mimics targeting non-Hodgkin's lymphoma von DeNardo, Gerald L, Hok, Saphon, Van Natarajan, Arutselvan, Cosman, Monique, DeNardo, Sally J, Lightstone, Felice C, Mirick, Gary R, Yuan, Aina, Perkins, Julie, Sysko, Vladimir V, Lehmann, Joerg, Balhorn, Rodney L

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