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Electronic structure properties of solvated biomolecules: A quantum approach for macromolecular characterization
Author(s) -
Khandogin Jana,
Hu Anguang,
York Darrin M.
Publication year - 2000
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/1096-987x(200012)21:16<1562::aid-jcc13>3.0.co;2-e
Subject(s) - linear scale , electronic structure , solvation , biomolecule , macromolecule , quantum , hamiltonian (control theory) , characterization (materials science) , quantum chemistry , scaling , chemical physics , statistical physics , computational chemistry , chemistry , nanotechnology , quantum mechanics , physics , materials science , molecule , mathematics , supramolecular chemistry , mathematical optimization , biochemistry , geodesy , geometry , geography
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. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1562–1571, 2000