Exploring Energy Landscapes: Molecular Dynamics Studies of Complex Systems

EasyChair Preprint no. 12008

Abstract

Molecular dynamics (MD) simulations have emerged as indispensable tools for investigating the dynamic behavior of complex systems at the atomic and molecular levels. In this study, we employ MD simulations to explore the energy landscapes of diverse systems, ranging from biomolecules to materials. We begin by elucidating the fundamental principles governing molecular dynamics simulations, including force fields, integration algorithms, and simulation techniques. Subsequently, we delve into the application of MD simulations to probe the conformational dynamics of biomolecules such as proteins, nucleic acids, and lipid bilayers. Through the analysis of free energy landscapes, transition pathways, and kinetic mechanisms, we uncover the intricate interplay of molecular interactions underlying biological processes. Furthermore, we highlight recent advancements in MD simulations, including enhanced sampling techniques, machine learning potentials, and multiscale modeling approaches, which empower researchers to tackle increasingly complex systems with higher accuracy and efficiency.

Keyphrases: Biomolecules, energy landscapes, molecular dynamics simulations

@Booklet{EasyChair:12008,
  author = {James Henry and Esmail Abid},
  title = {Exploring Energy Landscapes: Molecular Dynamics Studies of Complex Systems},
  howpublished = {EasyChair Preprint no. 12008},

  year = {EasyChair, 2024}}