ISSN 0869-6632 (Print)
ISSN 2542-1905 (Online)

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Romanovsky Y. M., Netrebko A. V. Some problems of cluster dynamics: models of molecular scissors. Izvestiya VUZ. Applied Nonlinear Dynamics, 1998, vol. 6, iss. 4, pp. 31-44. DOI: 10.18500/0869-6632-1998-6-4-31-44

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Language: 
Russian
Heading: 
Autowaves. Self-organization
Article type: 
Article
UDC: 
539.194
DOI: 
10.18500/0869-6632-1998-6-4-31-44

Some problems of cluster dynamics: models of molecular scissors

Autors: 
Romanovsky Yuri Mihajlovich, Lomonosov Moscow State University
Netrebko Aleksej Vasilevich, Lomonosov Moscow State University
Abstract: 

The problem of Brownian motion of dumbbell-shaped particles А-В that can fall араrt is considered and solved using of the methods of molecular dynamics. The problem of «culting» of the positively charged acetylcholine A-B with the formation of parts A and B in the active site of the hydrolytic enzyme acetylcholinesterase is considered as an example. The models are based on the data files from Protein Data Bank. The conditions of diffusion limitation of AChE reaction rate related with the entrance of the A-B molecules and the escape of the molecules A and B from the pocket of the active site are determined.

Key words: 
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Acknowledgments: 
The authors are indebted to their colleagues Prof. W.Ebeling, Prof. L.SchimanskyGeier, N.Netrebko, S.Kroo, E.Shidlovskaya and A.Chikishev for their assistance. The research was supported in part by RFBR grant № 98-03-33191a, grant оf the Russian Ministry оf Education, and the grant «Scientific Schools оf Russia» № 96-15-97782.
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Received: 
16.09.1998
Accepted: 
10.11.1998
Published: 
10.12.1998
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