Molecular dynamics of a subset of central nervous system proteins

Abstract

The human brain is organized in a hierarchical structure of distinct but closely connected levels. Although our knowledge about each individual level is extensive, what remains unknown is a comprehensive understanding of how events in low levels propagate through higher levels. This is a challenge for neuroscience. This project focuses on low-level protein events. Its aim is to simulate the dynamics of a subset of central nervous system proteins as their mobility and flexibility are essential for neurological signal transduction. In particular, it is centred on the subset of CNS proteins related to Parkinson’s disease. By reproducing their dynamics, the process of signal transduction in the brain can be better understood, as well as helping in the design of neuro-active drugs for Parkinson’s disease. This document provides a detailed description of the development of the project to obtain the dynamics of the proteins of study. The scope of the project goes from generating a list of proteins of interest, running and validating their dynamics and uploading the data to an open access database. A total of 49 simulations were successfully obtained and uploaded. These simulations can be further studied to understand protein functions in neurological pathways as well as study possible drug binding interactions.