Pair Interaction Energy Decomposition Analysis for Density Functional Theory and Density-Functional Tight-Binding with an Evaluation of Energy Fluctuations in Molecular Dynamics
| Autor: | Kazuo Kitaura, Dmitri G. Fedorov |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Quantitative Biology::Biomolecules
010304 chemical physics Chemistry Hydrogen bond Protein Data Bank (RCSB PDB) Interaction energy 010402 general chemistry 01 natural sciences 0104 chemical sciences Molecular dynamics Tight binding Coupled cluster Chemical physics 0103 physical sciences Physics::Atomic and Molecular Clusters Density functional theory Physical and Theoretical Chemistry Fragment molecular orbital |
| Zdroj: | The journal of physical chemistry. A. 122(6) |
| ISSN: | 1520-5215 |
| Popis: | Pair interaction energy decomposition analysis in the fragment molecular orbital (FMO) method is extended to treat density functional theory (DFT) and density-functional tight-binding (DFTB). Fluctuations of energy contributions are obtained from molecular dynamics simulations. Interactions at the DFT and DFTB levels are compared to the values obtained with Hartree-Fock, second-order Moller-Plesset (MP2), and coupled cluster methods. Hydrogen bonding in water clusters is analyzed. 200 ps NVT molecular dynamics simulations are performed with FMO for two ligands bound to the Trp-cage miniprotein (PDB 1L2Y ); the fluctuations of fragment energies and interactions are analyzed. |
| Databáze: | OpenAIRE |
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