Structure/Function Studies of Proteins Using Linear Scaling Quantum Mechanical Methodologies

Merz, K. M.

Pennsylvania State University, University Park, PA (United States)

关键词: Solvation;    Electrostatics;    Enzymes;    59 Basic Biological Sciences;    Atoms;   

DOI  :  10.2172/831066
RP-ID  :  None
RP-ID  :  FG02-96ER62270
RP-ID  :  831066

美国|英语

来源: UNT Digital Library

【 摘 要 】

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.