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Dynamics of folded proteins, , and . Nature, (June 1977)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)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.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)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)Protein Folding: A Perspective from Theory and Experiment, , and . Angewandte Chemie International Edition, 37 (7): 868-893 (1998)An improved method for nonbonded list generation: Rapid determination of near-neighbor pairs., , , and . J. Comput. Chem., 24 (2): 222-231 (2003)Functionality map analysis of the active site cleft of human thrombin., and . J. Comput. Aided Mol. Des., 10 (1): 1-10 (1996)CHARMM: A program for macromolecular energy, minimization, and dynamics calculations, , , , , and . Journal of Computational Chemistry, 4 (2): 187--217 (1983)