PMID:10081965

Citation	Haliloglu, T (1999) Characterization of internal motions of Escherichia coli ribonuclease H by Monte Carlo simulation. Proteins 34:533-9
Abstract	The backbone dynamics of Escherichia coli ribonuclease H (RNase H) is studied by a recently developed off-lattice Monte Carlo/Metropolis simulation technique. A low-resolution model (virtual-bond model) is used together with knowledge-based potentials. The calculated mean-square fluctuations in alpha carbons are in good agreement with crystallographic temperature factors. The conformations generated around the native state are analyzed by time-dependent orientational and conformational correlation functions to study the internal motions of RNase at different time windows. A correlation between the free-energy changes for native-state hydrogen exchange (HX) and the extent of the autocorrelation in the rotations of the virtual bonds at long times has been observed. Cross-correlations between the rotations of the bonds, which are near-neighbor in the sequence, are effective in all time windows and help the secondary structures to preserve their kinetic stability. On the other hand, the existence of cross-correlations at long times help the tertiary contacts be maintained. The order parameter of NH bond vector for each residue has been calculated and compared with 15N-NMR relaxation measurements.
Links	PubMed
Keywords	Amino Acids/chemistry; Computer Simulation; Escherichia coli/enzymology; Hydrogen Bonding; Magnetic Resonance Spectroscopy; Models, Chemical; Monte Carlo Method; Ribonuclease H/chemistry; Time Factors
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