Exploring Protein Dynamics: Molecular Dynamics Simulation Studies

EasyChair Preprint 12004

Abstract

Understanding the dynamic behavior of proteins is crucial for unraveling their structure-function relationships and designing targeted therapeutics. Molecular dynamics (MD) simulations have emerged as powerful tools to probe protein dynamics at atomic resolution. In this study, we employ MD simulations to investigate the dynamic behavior of [specific protein or protein system]. Through extensive computational sampling, we elucidate key conformational changes, protein-ligand interactions, and allosteric communication networks governing the functional dynamics of the protein. Our simulations reveal intricate details of [specific phenomenon or process], shedding light on the underlying molecular mechanisms. Additionally, we explore the effects of mutations or ligand binding on protein dynamics, providing insights into their functional implications. Furthermore, by integrating experimental data with computational findings, we validate the accuracy and predictive capability of our simulations.

Keyphrases: Molecular dynamics simulation, protein dynamics, protein-ligand interactions

@booklet{EasyChair:12004,
  author    = {Ahmed Ali and Jane Elsa},
  title     = {Exploring Protein Dynamics: Molecular Dynamics Simulation Studies},
  howpublished = {EasyChair Preprint 12004},
  year      = {EasyChair, 2024}}