Simulating Solvent Effects on Chemical Reactions: a Molecular Dynamics Approach

EasyChair Preprint 12157

Abstract

Understanding the influence of solvent molecules on chemical reactions is crucial for numerous applications in chemistry, ranging from drug design to catalysis. Molecular dynamics (MD) simulations offer a powerful tool to study such solvent effects at the atomic level. In this work, we present a comprehensive overview of MD-based approaches for simulating solvent effects on chemical reactions. We discuss various methodologies, including explicit solvent models, implicit solvent models, and hybrid approaches. Furthermore, we highlight recent advances and challenges in the field, such as the development of accurate force fields and efficient sampling techniques. Finally, we provide examples of recent applications of MD simulations to study solvent effects on diverse chemical reactions, demonstrating the utility of this approach for elucidating reaction mechanisms and guiding experimental studies.

Keyphrases: Explicit solvent models, chemical reactions, molecular dynamics

@booklet{EasyChair:12157,
  author    = {James Henry and Burak Aziz},
  title     = {Simulating Solvent Effects on Chemical Reactions: a Molecular Dynamics Approach},
  howpublished = {EasyChair Preprint 12157},
  year      = {EasyChair, 2024}}