Quantum Mechanical Treatment of Biological Macromolecules in Solution Using Linear-Scaling Electronic Structure Methods
- 1 June 1998
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 80 (22) , 5011-5014
- https://doi.org/10.1103/physrevlett.80.5011
Abstract
A linear-scaling self-consistent field method for calculation of the electronic structure of biological macromolecules in solution is presented. The method is applied at the semiempirical Hartree-Fock level to the determination of heats of formation, solvation free energies, and density of electronic states for several protein and DNA systems.Keywords
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