This chapter outlines the usefulness of quantum mechanical calculations for applications in medicinal chemistry and drug design by highlighting recent examples for use cases of these methods to problems relevant in the design of small molecule pharmacological therapies.
We have performed quantum mechanical calculations for retinal model compounds to establish the rotational energy barriers for the C5-, C9-, and C13-methyl groups known to play an essential role in rhodopsin activation.
The first four criteria can be easily checked also from experimental data, because relying only on the electron density function and its derivatives in the crystal, whereas others comparisons of quantum mechanical calculations for the HB aggregate and the isolated molecules.
In addition, a practical software was developed for the mechanical safety evaluation of horizontal well multi-stage fracturing strings according to the mathematical model developed for the mechanical calculation of the multi-packer string in horizontal wells.
His research interest is mechanical calculation of the fluid.
Other exact quantum-mechanical calculations for hydrogen give its mean excitation potential as equal to 15 eV.
We describe the methods used in a computer code for quantum mechanical calculations of bound and resonance states of four-body systems.
Quantum mechanical calculations of the total partial charges for different triads clearly show that the electrostatic charge distribution within S and MMA repeat units remains almost unchanged as their neighboring segments change chemical identity.
The substrate catalyst interactions were further investigated using quantum mechanical calculations performed for a model TiO2 nano-ring (representing an orifice of a TiO2−x nanotube studied experimentally) with adlayers of Pt, Ru and Fe catalysts.
