Structure/Function Studies of Proteins Using Linear Scaling Quantum Mechanical Methodologies
We developed a linear-scaling semiempirical quantum mechanical (QM) program (DivCon). Using DivCon we can now routinely carry out calculations at the fully QM level on systems containing up to about 15 thousand atoms. We also implemented a Poisson-Boltzmann (PM) method into DivCon in order to compute solvation free energies and electrostatic properties of macromolecules in solution. This new suite of programs has allowed us to bring the power of quantum mechanics to bear on important biological problems associated with protein folding, drug design and enzyme catalysis. Hence, we have garnered insights into biological systems that have been heretofore impossible to obtain using classical simulation techniques.
- Research Organization:
- Pennsylvania State University, University Park, PA (US)
- Sponsoring Organization:
- USDOE Office of Energy Research (ER) (US)
- DOE Contract Number:
- FG02-96ER62270
- OSTI ID:
- 831066
- Resource Relation:
- Other Information: PBD: 19 Jul 2004
- Country of Publication:
- United States
- Language:
- English
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