Ab Initio Quantum Chemistry for Protein Structures
Author:
Affiliation:
1. Department of Chemistry and PULSE Institute, Stanford University, Stanford, California, 94305, United States
2. SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp307741u
Reference78 articles.
1. Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
2. Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
3. Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
4. Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics
5. Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units
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