Computational Modeling of Non-Covalent Interactions and Molecular Dynamics
This community focuses on the theoretical and computational analysis of how molecules interact through weak forces, such as hydrogen and halogen bonds, to understand their structure, stability, and behavior in gas and liquid phases.
The research is dominated by molecular dynamics simulations and quantum chemical calculations, particularly density functional theory and coupled cluster methods. Recurring subjects include the detailed mapping of hydrogen bonding networks in water and ionic liquids, the characterization of halogen and chalcogen bonding in crystal structures, and the study of superfluid helium nanodroplets. The work frequently employs mass spectrometry and rotational spectroscopy to validate computational models of gas-phase clusters and molecular complexes. Recent efforts integrate machine learning and neural network potentials to accelerate these simulations, while also addressing specific applications like the design of functional protein binders and the analysis of interstellar molecules.
The community is most significantly represented in helium research, accounting for 10.5% of all tracked helium studies, and argon research, where it constitutes 8.8% of the total. Hydrogen research also features prominently, with this community representing 3.1% of all hydrogen-related papers.
This body of work comprises 102,519 papers, published primarily in The Journal of Chemical Physics, Journal of Molecular Spectroscopy, and Chemical Physics Letters.
Recent papers continue to focus on refining force fields for biological ions, analyzing halogen bonding in chiral systems, and applying neural network potentials to excited-state simulations and ligand-pocket interactions.