Molecular recognition in biomolecules studied by statistical-mechanical integral-equation theory of liquids

Norio Yoshida, Takashi Imai, Saree Phongphanphanee, Andriy Kovalenko, Fumio Hirata

Research output: Contribution to journalArticlepeer-review

110 Citations (Scopus)


Recent progress in the theory of molecular recognition in biomolecules is reviewed, which has been made based on the statistical mechanics of liquids or the RISM/3D-RISM theory during the last five years in the authors' group. The method requires just the structure of protein and the potential energy parameters for the biomolecules and solutions as inputs. The calculation is carried out in two steps. The first step is to obtain the pair correlation functions for solutions consisting of water and ligands based on the RISM theory. Then, given the pair correlation functions prepared in the first step, we calculate the 3D-distribution functions of water and ligands around and inside protein based on the 3D-RISM theory. The molecular recognition of a ligand by the protein is realized by the 3D-distribution functions: if one finds some conspicuous peaks in the distribution of a ligand inside protein, then the ligand is regarded as "recognized" by the protein. Some biochemical processes are investigated, which are intimately related to the molecular recognition of small ligands including water, noble gases, and ions by a protein.

Original languageEnglish
Pages (from-to)873-886
Number of pages14
JournalJournal of Physical Chemistry B
Issue number4
Publication statusPublished - Jan 29 2009
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


Dive into the research topics of 'Molecular recognition in biomolecules studied by statistical-mechanical integral-equation theory of liquids'. Together they form a unique fingerprint.

Cite this