Dynamics of Proteins and Nucleic Acids
This book is a self-contained introduction to the theory of atomic motion in proteins and nucleic acids. An understanding of such motion is essential because it plays a crucially important role in biological activity. The authors, both of whom are well known for their work in this field, describe in detail the major theoretical methods that are likely to be useful in the computer-aided design of drugs, enzymes and other molecules. A variety of theoretical and experimental studies is described and these are critically analyzed to provide a comprehensive picture of dynamic aspects of biomolecular structure and function. The book will be of interest to graduate students and research workers in structural biochemistry (X-ray diffraction and NMR), theoretical chemistry (liquids and polymers), biophysics, enzymology, molecular biology, pharmaceutical chemistry, genetic engineering and biotechnology.
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Structure of proteins nucleic acids and their solvent
Dynamics of proteins nucleic acids and their solvent
Short time dynamics
Local structural transitions
Global structural changes
Dynamics of molecular associations
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active algorithm American Chemical Society amplitude analysis angles approach approximately associated atoms average backbone barrier bending binding Biopolymers calculated changes charge Chemical collective configurations conformational considered constant coordinate correlation corresponding dependence described detailed determined developed diffusion direction discussed displacements distance effects energy minimization enzyme equation et al example expected experimental extended factors figure fluctuations force free energy frequency function given groups Harvey helix hinge hydrogen bonds important initial interactions intervals involve ions Journal Karplus Levitt ligand macromolecules McCammon mean method molecular dynamics simulation molecules motions normal mode Northrup nucleic acids observed obtained occur particles period Physics position potential potential energy problems procedure processes protein range reaction recently region relative represents residues ring rotations scale similar simple solution solvent step structure studies surface temperature theoretical torsional transitions types typical values
Page 225 - Calculation of the electric potential in the active site cleft due to a-helix dipoles, J. Mol. Biol. 157:671-679 (1982). 10 21. MY Okamura, G. Feher, and N. Nelson, Reaction centers in: "Photosynthesis,
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