# 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…

## 2 Citations

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

- Chemistry
- 2023

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

- Chemistry
- 2023

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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