Computational Modeling of Noncovalent Interactions and Molecular Dynamics
This research community develops and applies computational methods to understand how molecules interact through forces like hydrogen and halogen bonding, and how they move and change shape over time.
The work centers on quantum chemical calculations, such as density functional theory and coupled cluster methods, to characterize electronic structures and noncovalent interactions. A major focus is the detailed analysis of hydrogen bonding networks, particularly in water and ionic liquids, alongside the study of halogen and chalcogen bonding. These theoretical frameworks are frequently combined with molecular dynamics simulations to model the behavior of complex systems, including biomacromolecules and drug candidates. The community also applies these tools to practical problems like molecular docking, virtual screening for drug discovery, and the prediction of crystal structures.
The largest share of the community's output is found in hydrogen research, accounting for 2.1% of all hydrogen research, with 11,138 papers in this group. Argon research follows with a 2.8% share, and fluorine research with a 1.7% share.
The community comprises 49,652 papers, publishing most frequently in the Journal of Molecular Spectroscopy, The Journal of Chemical Physics, and The Journal of Physical Chemistry A.
Recent work continues to refine force fields for biological ions and develop neural network potentials for excited-state simulations, while also applying these computational tools to understand the recognition mechanisms of riboswitches and the interactions of ligands within biological pockets.