Abstract

Current Status of Computational Drug designing and Challenges for Next Millennium

Prakash Jha, Assistant Professor, Central University of Gujarat

Scientifically and technologically important materials can be found in all shapes and sizes. In fact, they can range from molecules to complex composites and mixtures. Depending upon the spatial dimensions of the system and properties under investigation, computer modeling of such materials can vary from quantum mechanics to classical force field molecular mechanics and dynamics, from ab-initio Quantum molecular dynamics to Monte Carlo simulations to mesoscale simulation etc. Due to broad range of relevant system sizes and timescales and in the light of emerging trends in modern computational science, the need of the hour is to adopt so called Multiscale modeling for the problem at hand. In this presentation, I will discuss some results obtained by applying Multiscale modeling techniques in describing biological properties of wide range of molecules/materials. With Multiscale modeling, we combine methods on many different length and time scales in order to obtain a more complete understanding of the system under study. The combination can be obtained in terms of either integrated algorithms or simply by piping datasets from one model to another. The part of presentation will also highlight the need and difficulties in computer modeling approach and the way forward looking into future of drug designing.