Fully Quantum Mechanical Description of Proteins in Solution. Combining Linear Scaling Quantum Mechanical Methodologies with the Poisson−Boltzmann Equation-Reference-Cited by-同舟云学术

Fully Quantum Mechanical Description of Proteins in Solution. Combining Linear Scaling Quantum Mechanical Methodologies with the Poisson−Boltzmann Equation

Published:1999-06-15 Issue:26 Volume:103 Page:5171-5188
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Gogonea Valentin¹,Merz Kenneth M.¹

Affiliation:

1. Department of Chemistry, 152 Davey Laboratory, The Pennsylvania State University, University Park, Pennsylvania 16802

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp990266w

Reference105 articles.

1. Fast, accurate semiempirical molecular orbital calculations for macromolecules

2. Semiempirical methods with conjugate gradient density matrix search to replace diagonalization for molecular systems containing thousands of atoms

3. Linear scaling conjugate gradient density matrix search as an alternative to diagonalization for first principles electronic structure calculations

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