Computational methods for small molecules

Theoretical study of magnetic susceptibility and optical activity of small molecules containing one chiral center

In the first part of this work, correlation between optical activity and elements of magnetic susceptibility tensor (MST) for five classes of model small molecules containing a single chiral center has been studied using quantum computational techniques at DFT-B3LYP level of theory with 6-311G basis set. Several molecular properties are used to reduce the MST elements prior to the examination o...

Investigation of the Molecules Obtained from Marijuana: Computational Study of Spectral, Structural and Docking

There are many chemical molecules whose names are Cannabigerol (CBG), cannabidol (CBD), cannabichromene (CBC), tetrahydrocannabivarin (THCV), cannabigerovarinic acid (CBGV) and cannabidiolic acid (CBDA) derived from Marijuana. Theoretical methods were used to compare the chemical and biological activities of the six major molecules. Molecules were compared with their chemical activities using m...

P122: Small Molecules as Chemical and Pharmacological Tools for Neuroinflammatory Diseases Treatment (with Emphasis on Multiple Sclerosis)

Multiple Sclerosis (MS) is a neuroinflammatory disease resulting in degeneration of the myelin sheaths and death of oligodendrocytes. So far, several strategies have been introduced to control the disease. Treatment with small molecules is one of the strategies that have recently attracted the attention in the scientific community. These molecules that target epigenetic and other cellular proce...

On Two Methods for Computing the Non-Rigid Group of Molecules

In this paper, two methods are described, by means of which it is possible to calculate the non rigid group of molecules consisting of a number of XH3 groups attached to a rigid framework. The first method is a combination of the wreath product formalism of Balasubramanian and modern computer algebra and the second method is a computational approach by using group theory package GAP. We apply t...

Does One-third Scheme of PBE0 Functional Dominate Over PBE0 for Electronic Properties of Transition Metal Compounds?

The one-third paradigm of PBE0 density functional, PBE0-1/3, has shown to be a successful method for various properties. In this paper, the applicability of PBE0-1/3 is put into broader perspective for transition metals chemistry. As a comparative study, the performance of PBE0 and PBE0-1/3 has been assessed for geometries and vibrational frequencies of some transition metal hydrides and transi...

INTERACTION OF PROTEINS WITH SMALL MOLECULES