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[用于Berendsen恒温器的动态吸引子与生物大分子的慢动力学]

[Dynamic attractor for the Berendsen thermostat an the slow dynamics of biomacromolecules].

作者信息

Golo V L, Shaĭtan K V

机构信息

Lomonosov Moscow State University, Vorob'evy Gory, Moscow, 119899 Russia.

出版信息

Biofizika. 2002 Jul-Aug;47(4):611-7.

Abstract

It was shown that the nonlinear relaxation of a model system confined to the Berendsen's thermostat is determined by an attractor regime. The latter does not correspond generally to the true thermodynamic state of the system. Therefore, the use of the Berendsen's thermostat for molecular dynamics simulations, even in the case of large protein molecules at trajectory lengths of more than 10 ns, can lead to wrong conclusions. Our results agree with the concept of slow dynamics for macroscopic systems considered within the framework of the topological approach to stochastic dynamics.

摘要

结果表明,局限于贝伦德森恒温器的模型系统的非线性弛豫由吸引子机制决定。后者通常并不对应于系统的真实热力学状态。因此,即使在轨迹长度超过10纳秒的大蛋白质分子的情况下,使用贝伦德森恒温器进行分子动力学模拟也可能导致错误的结论。我们的结果与在随机动力学的拓扑方法框架内考虑的宏观系统的慢动力学概念一致。

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