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NMR‐Based Protein Potentials
Author(s) -
Li DaWei,
Brüschweiler Rafael
Publication year - 2010
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201001898
Subject(s) - weighting , molecular dynamics , biological system , computer science , chemistry , computational chemistry , bioinformatics , physics , biology , acoustics
Speed training : A highly efficient screening of new potentials against the parent molecular dynamics (MD) trajectories of trial proteins provides a greater than 10 5 ‐fold increase in the speed of the analysis by using a re‐weighting scheme guided by experimental NMR data for proteins, thereby improving the accuracy of computer simulations of proteins.