STUDY OF GLOBAL MOTIONS IN PROTEINS BY WEIGHTED MASSES MOLECULAR-DYNAMICS - ADENYLATE KINASE AS A TEST-CASE

The weighted masses molecular dynamics (WMMD) technique is applied to the protein adenylate kinase. A novel set of restraints has been devel oped to allow the use of this technique with proteins. The WMMD simula tion is successful in predicting the flexibility of the two mobile dom ains of the protein. The end product of the simulation is similar to t he known open and AMP bound forms of the enzyme. The biological releva nce of the restraints used and potential methods of improving the tech nique are discussed. (C) 1996 Wiley-Liss, Inc.