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How enzymes work: analysis by modern rate theory and computer simulations

, , , and . Science, 303 (5655): 186--195 (2004)

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One-Dimensional Free-Energy Profiles of Complex Systems:  Progress Variables that Preserve the Barriers, and . The Journal of Physical Chemistry B, 110 (25): 12689-12698 (2006)PMID: 16800603.Dynamics of folded proteins, , and . Nature, (June 1977)CHARMM: The biomolecular simulation program., , , , , , , , , and 25 other author(s). J. Comput. Chem., 30 (10): 1545-1614 (2009)Evaluation of designed ligands by a multiple screening method: Application to glycogen phosphorylase inhibitors constructed with a variety of approaches., and . J. Comput. Aided Mol. Des., 15 (7): 613-647 (2001)Design of dimerization inhibitors of HIV-1 aspartic proteinase: A computer-based combinatorial approach., , and . J. Comput. Aided Mol. Des., 14 (2): 161-179 (2000)Docking by Monte Carlo minimization with a solvation correction: Application to an FKBP - substrate complex., , and . J. Comput. Chem., 18 (6): 723-743 (1997)Harmonic Analysis of Large Systems. I. Methodology., , and . J. Comput. Chem., 16 (12): 1522-1542 (1995)Multidimensional adaptive umbrella sampling: Applications to main chain and side chain peptide conformations., and . J. Comput. Chem., 18 (12): 1450-1462 (1997)Harmonic analysis of large systems. I. Methodology, , and . J. Comput. Chem., 16 (12): 1522--1542 (1995)Thermodynamics and kinetics of protein folding., , and . Global Minimization of Nonconvex Energy Functions: Molecular Conformation and Protein Folding, volume 23 of DIMACS Series in Discrete Mathematics and Theoretical Computer Science, page 199-213. DIMACS/AMS, (1995)