The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

Cyclin-dependent kinase-2 (CDK2) is a member of protein kinase family. It plays an
important role in regulating various events of eukaryotic cell division cycle. Accumulated …

Molecular docking is the most frequently used computational method for studying the
interactions between organic molecules and biological macromolecules. In this context …

Molecular docking, free energy calculation and molecular dynamics (MD) simulation studies
have been performed, to explore the putative binding modes of 3, 5-diaminoindazoles …

Although fluorination of pharmacologically active compounds has long been a common
strategy to increase their metabolic stability and membrane permeation, the functionality of …

Introduction Molecular docking has been consolidated as one of the most important methods
in the molecular modeling field. It has been recognized as a prominent tool in the study of …

CDK2 is a promising target for the development of anti-cancer agents. It is not an easy task
to design CDK2-selective inhibitors which do not exhibit activity for other CDK family …

The cyclin dependent kinases (CDKs) are a small family of serine/threonine protein kinases
that can act as a potential therapeutic target in several proliferative diseases, including …

Density functional theory method combined with docking and molecular dynamics
simulations are used to understand the interaction of carmustine with human glutathione …

The importance of water in biological systems has long been recognized in chemistry and
biology communities. In this article we describe a new manner by which water affects …