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},
  volume={44},
  pages={1031}
}
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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2 Citations

2 Citations

A theory of chemical Reactions in biomolecules in solution: generalized Langevin mode analysis (GLMA)

The generalized Langevin mode analysis (GLMA) is applied to chemical reactions in biomolecules in solution. The theory sees a chemical reaction in solution as a barrier crossing process, similar to…

Entropy associated with conformation and density fluctuations in biomolecular solutions

Microscopic formula to describe the entropy of biomolecular solutions are derived based on the Gibbs formula of entropy, and the generalized Langevin theory combined with the RISM/3D-RISM theory. Two…

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