Abstrakt

Design and application of molecular modeling to drug discovery.

Duan Hershna

Large-scale molecular modeling-simulation of biomolecules and bio macromolecules is an interesting and rapidly developing field that is increasingly contributing to our fundamental understanding of living organisms. In today's era of petascale computing, large-scale modelling simulations are powering a wide variety of scientific endeavors, from biotechnology applications such as manufacturing new smart biomaterials to DNA sequencing, disease treatments and drug development. It has a big impact. Several challenges lie ahead when it comes to improving molecular and conformational space sensing, but given the success of these applications so far, large-scale molecular dynamics simulations will be of further interest in future research in this area. There is little doubt that it will play an important and growing role.