Hydrogen bonds are essential elements in protein structure and dynamics. We show that such bonds are strongly dominated by entropic contributions of the environment that can be at least as important as energetic considerations. These contributions are global in that they are not due to the internal degrees of freedom. The mol. dynamics (MD) is carried out as a computer expt. and agrees very well with the known energies of hydrogen bonds, both in water and in the isolated mol. The entropy in water as a solvent is found to modulate the hydrogen bond breaking and reformation rate by two orders of magnitude, in a neg. direction. [on SciFinder(R)]     «

Hydrogen bonds are essential elements in protein structure and dynamics. We show that such bonds are strongly dominated by entropic contributions of the environment that can be at least as important as energetic considerations. These contributions are global in that they are not due to the internal degrees of freedom. The mol. dynamics (MD) is carried out as a computer expt. and agrees very well with the known energies of hydrogen bonds, both in water and in the isolated mol. The entropy in wate...     »

Statistical mechanics (degrees of freedom effect of entropy on protein hydrogen bonds) Entropy Hydration reaction α-Helix β-Sheet (effect of entropy on protein hydrogen bonds) Proteins Role: BSU (Biological study, unclassified), PEP (Physical, engineering or chemical process), PRP (Properties), BIOL (Biological study), PROC (Process) (effect of entropy on protein hydrogen bonds) Hydrogen bond (intramol. effect of entropy on protein hydrogen bonds) Simulation and Modeling (mol. dynamics effect of entropy on protein hydrogen bonds) Conformation (protein effect of entropy on protein hydrogen bonds) entropy protein hydrogen bond     «

Statistical mechanics (degrees of freedom effect of entropy on protein hydrogen bonds) Entropy Hydration reaction α-Helix β-Sheet (effect of entropy on protein hydrogen bonds) Proteins Role: BSU (Biological study, unclassified), PEP (Physical, engineering or chemical process), PRP (Properties), BIOL (Biological study), PROC (Process) (effect of entropy on protein hydrogen bonds) Hydrogen bond (intramol. effect of entropy on protein hydrogen bonds) Simulation and Modeling (mol. dynamics effect of...     »