Solvation effect on the structural change of a globular protein: A molecular dynamics study | Zendy

Mizukami Taku | Zendy; Saito Hiroaki | Zendy; Kawamoto Shuhei | Zendy; Miyakawa Takeshi | Zendy; Iwayama Masashi | Zendy; Takasu Masako | Zendy; Nagao Hidemi | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

Solvation effect on the structural change of a globular protein: A molecular dynamics study

Author(s) -

Mizukami Taku,

Saito Hiroaki,

Kawamoto Shuhei,

Miyakawa Takeshi,

Iwayama Masashi,

Takasu Masako,

Nagao Hidemi

Publication year - 2012

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.23251

Subject(s) - solvation , globular protein , molecular dynamics , chemistry , structural change , chemical physics , globular cluster , implicit solvation , computational chemistry , thermodynamics , molecule , physics , crystallography , quantum mechanics , organic chemistry , galaxy , economics , macroeconomics

To investigate the relationship between structural change and the solvation effect, we estimated the solvation free energy or excess chemical potential (ECP) of a globular protein by the energy representation method for the protein structure obtained by a molecular dynamic simulation. A large fluctuation of ECP was detected. The estimated ECP along the first principal component axis of protein fluctuation was accompanied with “open–close” structural change, which indicated a smooth and progressive change in ECP. By performing a global water density analysis in the grid space, the water density at the hydration site had a strong correlation with the ECP. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research