In Silico Modelling

Molecular modelling includes a series of technologies to mimic the behaviour of molecules, which is widely used in drug discovery and computational biology. Thanks to the fast development of structural biology and molecular mechanics, these in silico models become much more accurate and reliable for the drug discovery, and design of chemical probes. By molecular docking, we can predict and visualise the binding mode between a macromolecule and its ligands, which is much more efficient than crystallisation. We can also estimate the binding affinity of a complex to aid medicinal chemists for better decision making. Molecular dynamics, on the other hand, simulate the change of molecular conformations and potentially illustrate the mechanisms of biochemical process.

This session will give an insight on novel molecular modelling techniques and their applications in understanding the biological mechanisms in the atomic level, which will broaden our fundamental knowledge to biological systems and be beneficial for the drug discovery, and other applications. In detail, MDeNM (Molecular Dynamics with excited Normal Modes), enzyme-peptide docking, modelling of RNA with modification, and multi-site mutation would be discussed in this session and the speakers will introduce their work using these techniques to find out potential anti-cancer and anti-tubercular therapeutics.