Background Computational methods utilizing the structural and functional information help
to understand specific molecular recognition events between the target biomolecule and …

The dynamics of biological processes depend on the structure and flexibility of the
interacting molecules. In particular, the conformational diversity of DNA allows for large …

The discovery of new pharmaceuticals via computer modeling is one of the key challenges
in modern medicine. The advent of global networks of genomic, proteomic and metabolomic …

Calculations of the binding free energy of various nonpolar aromatic ligands with the L99A
mutant of T4 lysozyme using molecular dynamics (MD) simulation are presented. To ensure …

Molecular recognition of DNA by small molecules and proteins is a fundamental problem in
structural biology and drug design. Understanding of recognition in both sequence-selective …

We report here a robust automated active site detection, docking, and scoring (AADS)
protocol for proteins with known structures. The active site finder identifies all cavities in a …

An understanding of statistical thermodynamic molecular theory is fundamental to the
appreciation of molecular solutions. This complex subject has been simplified by the authors …

DNA is the primary target of many anticancer drugs involved in important intercellular
processes, especially in transcriptional regulation, and histone is known to inhibit gene …

The study of drug-DNA interactions is of great importance, as it paves the way towards the
design of better therapeutic agents. Here, the interaction of DNA with a therapeutic and …

The interaction of CT-DNA with the drug mesalamine (5-ASA) at physiological pH has been
investigated by absorption, emission, circular dichroism (CD), cyclic voltammetry (CV) …