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"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation
Authors:Andrey Kovalevsky  Mayank Aggarwal  Hector Velazquez  Matthew J Cuneo  Matthew P Blakeley  Kevin L Weiss  Jeremy C Smith  S Zoë Fisher  Robert McKenna
Institution:1. Biology and Soft Matter Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA;2. Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA;3. Department of Biochemistry and Cellular Molecular Biology, University of Tennessee, Knoxville, TN 37996, USA;4. Large Scale Structures Group, Institut Laue-Langevin, 71 Avenue des Martyrs, 38000 Grenoble, France;5. Scientific Activities Division, Science Directorate, European Spallation Source ERIC, 22100 Lund, Sweden;6. Department of Biology, Lund University, 35 Sölvegatan, 22362 Lund, Sweden;7. Department of Biochemistry and Molecular Biology, College of Medicine, University of Florida, Gainesville, FL 32610, USA
Abstract:
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  • Keywords:human carbonic anhydrase  brinzolamide  dorzolamide  ethoxzolamide  perdeuteration  neutron crystallography  hydrogen bonding  drug binding  MD simulations
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