Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysis.

@article{Sugita2022RealizationOT,
  title={Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysis.},
  author={Masatake Sugita and Fumio Hirata},
  journal={Journal of computational chemistry},
  year={2022}
}
A new theoretical method, referred to as Generalized Langevin Mode Analysis (GLMA), is proposed to analyze the mode of structural fluctuations of a biomolecule in solution. The method combines the two theories in the statistical mechanics, or the Generalized Langevin theory and the RISM/3D-RISM theory, to calculate the second derivative, or the Hessian matrix, of the free energy surface of a biomolecule in aqueous solution, which consists of the intramolecular interaction among atoms in the… 
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