A new quantum method for electrostatic solvation energy of protein

Ye Mei, Changge Ji, John Zhang

Research output: Contribution to journalArticle

Abstract

A new method that incorporates the conductorlike polarizable continuum model (CPCM) with the recently developed molecular fractionation with conjugate caps (MFCC) approach is developed for ab initio calculation of electrostatic solvation energy of protein. The application of the MFCC method makes it practical to apply CPCM to calculate electrostatic solvation energy of protein or other macromolecules in solution. In this MPCC-CPCM method, calculation of protein solvation is divided into calculations of individual solvation energies of fragments (residues) embedded in a common cavity defined with respect to the entire protein. Besides computational efficiency, the current approach also provides additional information about contribution to protein solvation from specific fragments. Numerical studies are carried out to calculate solvation energies for a variety of peptides including α helices and β sheets. Excellent agreement between the MFCC-CPCM result and those from the standard full system CPCM calculation is obtained. Finally, the MFCC-CPCM calculation is applied to several real proteins and the results are compared to classical molecular mechanics Poisson-Boltzmann (MM/PB) and quantum Divid-and-Conque Poisson-Boltzmann (D&C-PB) calculations. Large wave function distortion energy (solute polarization energy) is obtained from the quantum calculation which is missing in the classical calculation. The present study demonstrates that the MFCC-CPCM method is readily applicable to studying solvation of proteins.

Original languageEnglish (US)
Article number094906
JournalJournal of Chemical Physics
Volume125
Issue number9
DOIs
StatePublished - 2006

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Solvation
solvation
Electrostatics
electrostatics
proteins
Fractionation
caps
fractionation
continuums
Proteins
energy
fragments
Molecular mechanics
Wave functions
Computational efficiency
Macromolecules
macromolecules
helices
peptides
solutes

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A new quantum method for electrostatic solvation energy of protein. / Mei, Ye; Ji, Changge; Zhang, John.

In: Journal of Chemical Physics, Vol. 125, No. 9, 094906, 2006.

Research output: Contribution to journalArticle

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