Multiscale simulations for the drug design
Title: Multiscale simulations for the drug design
SNIC Project: SNIC 2020/5-514
Project Type: SNIC Medium Compute
Principal Investigator: Jan Swenson <jan.swenson@chalmers.se>
Affiliation: Chalmers tekniska högskola
Duration: 2020-11-01 – 2021-11-01
Classification: 10603 10304 10399
Homepage: https://www.researchgate.net/profile/Jan_Swenson
Keywords:

Abstract

Liposomes are large vesicles which can contain millions of atoms. They are used as carriers of short interfering RNA in various therapeutic treatments. However, structures of such vesicles are not easy to determine from experimental data due to their large sizes, what has a negative impact on a knowledge of mechanisms of their actions. Promising results from modern simulations on super-computers have made them good tools for structural refinement and prediction of behavior of various drug targets. That is why in this project, we are going to develop and test mathematical models on different scales for liposomes and lipid bilayers utilizing several computational techniques. Moreover, newly derived models will be employed for molecular dynamics simulations with molecules which are known to be involved in development of various diseases, such as hepatitis, covid-19, Ebola, Alzheimer's, cancer etc. Thus, this project is a continuation of the previous one (SNIC2019-3-553) with the addition of the new project features.