Partition Analysis for Density-Functional Tight-Binding
Dmitri G. Fedorov
Abstract
High-order charge transfer is incorporated into the fragment molecular orbital (FMO) method using a charge transfer state with fractional charges. This state is used for a partition analysis of properties based on segments that may be different from fragments in FMO. The partition analysis is also formulated for calculations without fragmentation. All development in this work is limited to density-functional tight-binding. The analysis is applied to a water cluster, crambin (PDB: 1CBN), and two complexes of Trp-cage (1L2Y) with ligands. The contributions of functional groups in ligands are obtained, providing useful information for drug discovery.
Topics & Concepts
Partition (number theory)Protein Data Bank (RCSB PDB)ChemistryDensity functional theoryFragment molecular orbitalCluster (spacecraft)Fragmentation (computing)Charge (physics)Computational chemistryChemical physicsMoleculeStereochemistryMolecular orbitalPhysicsMathematicsComputer scienceCombinatoricsOrganic chemistryProgramming languageOperating systemQuantum mechanicsComputational Drug Discovery MethodsAnalytical Chemistry and ChromatographyMolecular spectroscopy and chirality