Special Issue "Exploring Non-bonded Interactions in Macromolecular Chemistry"
Deadline for manuscript submissions: closed (31 October 2023) | Viewed by 10809
Interests: computational/quantum chemistry; artificial intelligence; non-covalent interactions; drug discovery; medicinal chemistry; statistical mechanics; thermodynamics; physical chemistry
Interests: structural biology; drug discovery; inhibitor design; screening and validation of new targets; protein–protein interactions; X-ray crystallography; NMR; cryo-electron microscopy
It is well acknowledged that non-bonded or intermolecular forces play a central role in many fields of chemistry and biology. Properly describing and balancing these forces is essential for understanding the formation of fantastic macrostructural assemblies at a molecular level, enabling drug discovery, or explaining the different physical states of matter.
Non-bonded interactions have been considered since the development of the first force field methods. Though accounted for in higher levels of ab initio theory, Hartree–Fock, DFT and semi-empirical quantum chemistry provide an incomplete picture of the interactions between atoms that are not covalently bound. The continuously pressing need to reach ever larger systems and the development of extremely accurate and efficient dispersion corrections has led to advances in the field of quantum chemistry in recent decades.
From theory to practice, this Special Issue aims to collect valuable work in the field of non-bonded interactions. Topics of interest include the development of new corrections; computational studies and benchmarks that probe the accuracy of methodologies and techniques; and experimental studies that deepen our understanding or may serve as a benchmark for future study. Particularly interesting are drug discovery and the description of interactions of biological interest. We are looking for work that directly details the interactions between large and small molecules, or that which analyzes models or particularly challenging systems.
Dr. Filipe Menezes
Dr. Grzegorz Popowicz
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
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Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
- non-bonded interactions
- model van der Waals systems
- intermolecular forces
- protein-ligand interactions
- computational chemistry
- drug discovery