Electronic structure properties of solvated biomolecules: a quantum approach for macromolecular characterization

Journal of Computational Chemistry  vol. 21  p. 1562-1571  DOI: 10.1002/1096-987X(200012)21:16<1562::AID-JCC13>3.0.CO;2-E  Published: 2000-12-01 

Jana Khandogin, Anguang Hu, Darrin M. York [ ]

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Linear-scaling electronic structure calculations of solvated biomolecules have been carried out using a semiempirical Hamiltonian and a new smooth solvation potential. These methods afford a new way of generating macromolecular properties that include quantum electronic structure. In addition to the widely used classical electrostatic potential maps based on empirically derived static point charges, now fully quantum mechanical electrostatic potentials that include electronic polarization are possible. Linear-scaling electronic structure methods provide a host of response properties of the electron density such as linear response functions, local hardness functions, and Fukui functions. It is the hope that these indices will extend insight into problems of biological macromolecular characterization.