Luo Jia, Bruice Thomas C
Department of Chemistry and Biochemistry, University of California, Santa Barbara, CA 93106, USA.
Proc Natl Acad Sci U S A. 2002 Dec 24;99(26):16597-600. doi: 10.1073/pnas.262667599. Epub 2002 Dec 12.
Molecular dynamics simulations have been carried out for a period of 10 ns with the dimeric enzyme horse liver alcohol dehydrogenase (HLADH) present as the reactive complex HLADH.NAD+. PhCH2O-. Cross-correlation analysis of the trajectory was carried out with the latter from 500 ps to 10 ns. The resulting cross-correlation map allowed the identification of the correlated and anticorrelated motions, which involve the entire protein. Anticorrelated and correlated motions are carried into the active site-aligned residues.
使用作为反应复合物HLADH.NAD +.PhCH2O -存在的二聚体酶马肝醇脱氢酶(HLADH)进行了为期10 ns的分子动力学模拟。对轨迹进行了从500 ps到10 ns的互相关分析。所得的互相关图允许识别涉及整个蛋白质的相关和反相关运动。反相关和相关运动被带入活性位点对齐的残基中。