Molecular Dynamics Insights into Interface-Driven Molecular Phenomena

The study of molecular interfaces - the boundaries where a molecule meets a solid, a liquid, or another molecular assembly - is not merely fundamental, but determinative of function across advanced materials, biological systems, and chemical processes. At these interfaces, molecules undergo transformations such as adsorption, conformational changes (folding/unfolding), aggregation, chemical reaction, and interfacial crosslinking, all of which ultimately dictate the macroscopic properties and performance of a system. The dynamic nature and complexity of these interfacial behaviors, however, remain exceptionally challenging to characterize using traditional experimental methods alone.

Molecular Dynamics (MD) simulations have emerged as the premier computational tool to bridge this gap, offering an atomic-resolution, time-dependent view of molecular processes at interfaces. Recent advancements in computational power, force field accuracy, and the integration of Machine Learning (ML) techniques have dramatically expanded the scope and scale of MD. This synergy enables the accurate modeling of increasingly complex, heterogeneous, and biologically relevant interfacial systems.

This collection aims to capture the state-of-the-art and future trajectory of this synergy. We welcome original research articles and comprehensive reviews that employ computational methods to study molecular phenomena that occur at a defined surface or interface. Relevant topics include, but are not limited to:

• Aqueous and Solid-Liquid Interfaces: structure, dynamics, and transport phenomena at interfaces relevant to electrochemistry, catalysis, and environmental science.

• Adsorption and Conformational Changes: studies of adsorption, folding, and unfolding of peptides, proteins, and molecular polymer molecules upon interaction with functional surfaces.

• Interfacial Crosslinking and Polymerization: investigation of mechanisms, kinetics, and resulting structure of molecular crosslinking or polymerization processes occurring at interfaces.

• Surface-Induced Aggregation: studies of the early-stage aggregation or misfolding of peptide/protein on surfaces, relevant to understanding disease pathways or designing anti-fouling surfaces.

• Interface-Assisted Self-assembly: investigation of the formation mechanisms, stability, and structure of molecular complexes and two-dimensional aggregates.

We particularly encourage submissions that integrate MD with advanced computational techniques (e.g., ML-MD, enhanced sampling and free-energy calculations) or that provide a direct comparison and complement to experimental data.

Keywords: Molecular Dynamics, Interfacial Behaviors, Adsorption, Interfacial Folding/Unfolding, Interfacial Crosslinking, Surface-Induced Aggregation, Machine-Learned Interatomic Potentials, ML-MD, Free Energy Calculation.

This Collection supports and amplifies research related to SDG 6, SDG 9.