Modern Perspectives on Non-Covalent Interactions in Molecular Systems
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Physical Chemistry".
Deadline for manuscript submissions: 30 November 2026 | Viewed by 86
Special Issue Editor
Interests: theory of relativity; mathematical physics; quantum mechanics
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Non-covalent interactions (NCIs) are a wide range of weak and reversible forces among macromolecules, such as proteins and DNA. Unlike covalent bonds, they do not originated from the sharing of electron pairs but are intrinsic quantum phenomena in nature. NCIs are crucial in shaping molecular structures, driving biochemical processes, and determining the working functions of molecular assemblies. Major types of NCIs include hydrogen bonds, van der Waals forces, ionic interactions, and hydrophobic effects. Although individually each energy contribution is small, the collective effect can be significant. However, the task of accurately determining and characterizing NCIs is very challenging, both theoretically and experimentally. It often requires high-level quantum mechanical electron correlation calculations and high-precision spectroscopic techniques in unambiguously ascertain the real effect from the numerous components of energy contributions.
Modern applications of machine learning (ML) techniques to study NCIs in molecular systems are an emerging research field. ML excels at modeling nonlinear functional relations, via an efficient management of vast datasets from both experimental and theoretical sources. It thus offers a very promising and powerful approach to analyzing NCIs across a wide range of scales, from small molecular functional groups to large biomolecular assemblies. Together with traditional ab initio calculations and molecular dynamics simulations, as well as ample experimental data, it is really a golden time to thoroughly investigate these NCIs into their very details.
In this Special Issue of Molecules, we solicit fundamental, extensional, and application-wise research works that provide modern perspectives on non-covalent interactions in molecular systems. We expect that the completed Issue can provide an overview of current theoretical and experimental efforts in understanding NCIs.
Prof. Dr. Sheng-Der Chao
Guest Editor
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Keywords
- datasets of non-covalent interactions
- high-level electron correlation calculations
- density functional theory
- machine learning techniques
- molecular self-assembly
- van der Waals complexes
- REMPI and hole burning spectroscopy
- electronic excited and ionic states
- surface adsorption, diffusion, and reaction
- vibration rotation tunneling spectroscopy
- ZEKE spectroscopy
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