Biological macromolecules, such as proteins and nucleic acids participate in a variety of biochemical processes in all living cells. There is a wide interest in understanding their structure, dynamics, and functions for implications in drug design, medicine and biotechnology. The role of protein structure in function has been known for almost a century. More recently, it has been recognized that biomolecules are indeed dynamic systems and their internal motions could regulate the functions. The intrinsic dynamics of proteins span multiple time-scales, ranging from femtosecond to second and longer. Some of these motions, particularly the faster ones possess tremendous challenge to experimental measurements and interpretation. Biomolecular simulations, which can capture short time-scale phenomena at atomic level, have been adding value to structural biology for past few decades. Advances in computational technology and statisticalmechanical theory have also resulted in significant improvement in theoreticalinterpretation of experimental observations. The proposed three-and-half days conference at I.I.T. Madras is dedicated to molecular simulations and theory with special emphasis on all-atom and coarse-grained molecular dynamics simulations of large systems in biology. Currently, there are several groups working on protein dynamics, protein folding, protein-ligand and protein-protein interactions etc. An advanced conference in this area will be greatly beneficial to both young and established scientists in the country and will provide a common platform for discussion. A large number of world class Indian and foreign scientists is expected to participate, which would lead to fruitful collaborations amongst scientists working in different areas of biophysics and chemical biology.