Abstract

Molecular dynamics (MD) simulation is an emerging in silico technique with potential applications in diverse areas of pharmacology. Over the past three decades MD has evolved as an area of importance for understanding the atomic basis of complex phenomena such as molecular recognition, protein folding, and the transport of ions and small molecules across membranes. In this study the application of MD simulations in isolation and in conjunction with experimental approaches have provided an increased understanding of protein structure-function relationships and demonstrated promise in drug discovery of a novel multi-chemo-structure super-agonistic CellshOX Decoy Peptide Mimetic Construct as a Human Umbilical Cord blood Stem Cell Expansion Molecule in a QSAR automating modeling lead compound design approach.

Keywords

Molecular dynamics simulations, structure, function relationships, drug discovery, in silico discovery, novel multi-chemo-structure, super-agonistic, CellshOX, Decoy Peptide, Mimetic Construct, Human Umbilical, Cord blood, Stem Cell Expansion, Molecule, QSAR automating modeling, lead compound, design approach.