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Essential spaces defined by NMR structure ensembles and molecular dynamics simulation show significant overlap
1998
Proteins: Structure, Function, and Bioinformatics
Large concerted motions of proteins which span its "essential space," are an important component of protein dynamics. We investigate to what extent structure ensembles generated with standard structure calculation techniques such as simulated annealing can capture these motions by comparing them to long-time molecular dynamics (MD) trajectories. The motions are analyzed by principal component analysis and compared using inner products of eigenvectors of the respective covariance matrices. Two
doi:10.1002/(sici)1097-0134(19980601)31:4<370::aid-prot4>3.3.co;2-x
pmid:9626697
fatcat:4ca4o6ogczegvhussxo5r4y624