Rawlings / Swarte / Minneapolis / Miller / Davenport / New York / Thompson / Washington / D.C. / Berlin / Amsterdam / London / /
Company
Hoover / Burton N. A. / Ace / ImH / Gillmor S. A. / Howard A. E. / Walter de Gruyter & Co. / AM1 AM1-SRP HF / Garrett / Coleman / /
Country
United States / /
Currency
pence / Rs / USD / / /
Facility
National Institute of Standards and Technology / Supercomputing Institute / K complex / UniVersity of Minnesota / Michaelis complex / /
IndustryTerm
active site / large binding site / minimum energy / water reactant transition state product / low free energy basin / energy minimization / amino product / free energy profiles / free energy / treatment of osteoporosis / free energy profile / minimum energy path / low free energy regions / interaction energy decomposition analysis / Energy decomposition analyses / free energy barrier / free energy simulations / molecular dynamics free energy simulations / amino / interaction energy / relative energy contributions / free energy barriers / phenomenological free energy / side chain / aqueous solution / classical free energy barriers / energy / larger side chains / reaction energy / neutral aqueous solution / kcal/mol energy increment / deacylation product / computed free energy profile / electrostatic energy / zero-point energy / kinetic energy / energy optimizations / minimum free energy path / potential energy / peptide chain / potential energy function / 2D free energy surface / mechanical vibrational energy / vibrational energy / free energy surfaces / free energy surface / computed free energy surface / gas phase / /
Organization
Department of Chemistry / American Chemical Society / National Institute of Standards and Technology / Chemistry and Supercomputing Institute / UniVersity of Minnesota / /
Person
Turk / V / Poulsen / Van Eijck / crystal waters / Turk / /
Position
D. J. / model for the Michaelis complex / T. D. / G. P. / /
Product
CHARMM22 / /
ProvinceOrState
Minnesota / Alabama / North Dakota / TS2 / British Columbia / New York / TI / S. K. / M. B. / A. B. / Cys25 / /
RadioStation
13634 J. AM / 13638 J. AM / 13640 J. AM / J. AM / 13636 J. AM / /
Published on Web[removed]Molecular Dynamics Simulations of the Catalytic Pathway of a Cysteine Protease: A Combined QM/MM Study of Human Cathepsin K Shuhua Ma, Lakshmi S. Devi-Kesavan, and Jiali Gao*