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

  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},
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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    Proceedings of the National Academy of Sciences of the United States of America
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