Application of Linear-Scaling Electronic Structure Methods to the Study of Polarization of Proteins and DNA in Solution

ACS Symposium Series vol. 712  p. 275-287  DOI: 10.1021/bk-1998-0712.ch018  Published: 1998-12-28 


Darrin M. York [ ]

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Abstract

Semiempirical quantum calculations of biomolecular systems in solution were performed using recently developed linear-scaling methods to examine the role of solute polarization in the process of solvation. The solvation free energy of several protein and DNA molecules and complexes were computed and decomposed to asses the relative magnitude of electrostatic and polarization contributions. The effect of solvation and complex formation on the electronic density of states was also studied.