Understanding the atomistic or molecular level of biomolecules such as protein, DNA, polymers for
drug delivery is of great importance. Development of drugs or understanding of illness such as
cancer etc requires a molecular insight of the cell machinery. Analysis of biological networks is
used to describe biological systems. Unfortunately, to some extend it is difficult to control the
transient interactions of cellular process between the biomolecules e.g protein by experiments.
Molecular simulations have a great advantage to complement experiments and trace such
interactions, however, the use of computer simulation up to date in our context is highly limited by
lack or poor synergy between the biologists who have a lot of information on biomolecules and
computational biophysical chemists who focus on the physics and chemistry principles.
Furthermore, the field is an emerging to our context and hence mostly likely to provide more insight
into experiments.
With the aim of brining together the biological, chemistry and physics communities, this workshop
is a continuation of the previous atomistic simulation on biomolecules and material science and
intend to bring together experiment and theoretical approaches in drug design, drug delivery among
other approaches in drug design. The workshop also creates an avenue into a detailed understanding
of biomolecules and materials at molecular level.
Participants will be exposed to the molecular approaches such as molecular docking and molecular
molecular dynamics. In addition theoretical background on mathematical techniques, statistical
mechanics with emphasis on probability and ensembles will be discussed during the workshop.

Daniel M Shadrack

Nucleic Acids Research, 2014, 42, 9, 5447-5455