Probing Solvent Effects on Molecular Systems: Molecular Dynamics Insights

EasyChair Preprint no. 12007

Abstract

Understanding the behavior of molecular systems in solvent environments is crucial for a wide range of scientific disciplines, including chemistry, biology, and materials science. Solvent molecules can significantly influence the structure, dynamics, and thermodynamics of solvated systems. Molecular dynamics (MD) simulations provide a powerful tool for investigating solvent effects at the atomic level, offering detailed insights into the interactions and dynamics of solute-solvent complexes. In this study, we employ MD simulations to probe solvent effects on various molecular systems, ranging from small organic molecules to complex biomolecules. We investigate how different solvents, such as water, organic solvents, and ionic liquids, impact the behavior of solute molecules. Specifically, we focus on elucidating solvent-induced structural changes, solvation dynamics, and solvent-mediated interactions. Our results reveal intricate solvent-solute interactions and highlight the importance of considering solvent effects in understanding molecular processes. We demonstrate that solvent polarity, hydrogen bonding ability, and dielectric constant play crucial roles in determining solute behavior. Furthermore, we explore the influence of solvent dynamics on chemical reactions, solute diffusion, and biomolecular conformational changes.

Keyphrases: molecular dynamics, Molecular interactions, Solvation Dynamics

@Booklet{EasyChair:12007,
  author = {Mustafa Omer and James Henry},
  title = {Probing Solvent Effects on Molecular Systems: Molecular Dynamics Insights},
  howpublished = {EasyChair Preprint no. 12007},

  year = {EasyChair, 2024}}