Stochastic modeling of macromolecules in solution. I. Relaxation processes

被引:8
|
作者
Polimeno, Antonino [1 ]
Zerbetto, Mirco [1 ]
Abergel, Daniel [2 ]
机构
[1] Univ Padua, Dipartimento Sci Chim, I-35131 Padua, Italy
[2] Sorbonne Univ, PSL Univ, CNRS, Lab Biomol,LBM,Dept Chim,Ecole Normale Super, F-75005 Paris, France
来源
JOURNAL OF CHEMICAL PHYSICS | 2019年 / 150卷 / 18期
关键词
MOLECULAR-DYNAMICS SIMULATIONS; MAGNETIC-RESONANCE RELAXATION; NMR SPIN RELAXATION; CW-ESR SPECTRA; VISCOELASTIC RELAXATION; BIOMOLECULAR SIMULATION; SEGMENT ORIENTATION; PROTEIN DYNAMICS; DIFFUSION TENSOR; METHYL DYNAMICS;
D O I
10.1063/1.5077065
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A framework for the stochastic description of relaxation processes in flexible macromolecules, including dissipative effects, is introduced from an atomistic point of view. Projection-operator techniques are employed to obtain multidimensional Fokker-Planck operators governing the relaxation of internal coordinates and global degrees of freedom and depending upon parameters fully recoverable from classic force fields (energetics) and continuum models (friction tensors). A hierarchy of approaches of different complexity is proposed in this unified context, aimed primarily at the interpretation of magnetic resonance relaxation experiments. In particular, a model based on a harmonic internal Hamiltonian is discussed as a test case.
引用
收藏
页数:22
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