Chemical Valence Forces and Binding Energy Calculations

Chemical Valence Forces and Binding Energy Calculations.

Free energy calculations and ligand binding.

Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations.

The Binding Energy Distribution Analysis Method (BEDAM) is employed to compute the standard binding free energies of a series of ligands to a FK506 binding protein (FKBP12) with implicit solvation. Binding free energy estimates are in reasonably good agreement with experimental affinities. The conformations of the complexes identified by the simulations are in good agreement with crystallograph...

Photoelectron spectrum of valence anions of uracil and first-principles calculations of excess electron binding energies.

The photoelectron spectrum (PES) of the uracil anion is reported and discussed from the perspective of quantum chemical calculations of the vertical detachment energies (VDEs) of the anions of various tautomers of uracil. The PES peak maximum is found at an electron binding energy of 2.4 eV, and the width of the main feature suggests that the parent anions are in a valence rather than a dipole-...

Tight-Binding Calculations of the Valence Bands of Diamond and Zincblende Crystals

The tight-binding approach to the problem of the electronic energy levels in solids is intuitively very appealing. The method provides a real space picture of the electronic interactions which give rise to the particular features of the energy band structure, density of states, etc. This is extremely useful in studies of how these features change when the electronic configuration is altered. Th...