Molecular Modeling: Advancements and Applications, 3rd Edition
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 30 June 2025 | Viewed by 3895
Special Issue Editor
Interests: NMR; IR; Raman; spectroscopy; DFT; molecular modeling; nanoscience; nanotechnology
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
It is generally accepted that quantum mechanics, theoretical chemistry, and theoretical physics are all very hermetic branches of science. However, their more recent incarnations, such as computational chemistry and molecular modeling, are also widely used in the laboratory by more practically oriented scientists. This is mainly due to the enormous progress we have witnessed, since the middle of the 20th century, in theoretical developments and even more so in computer hardware and software. The first milestone in computational chemistry and molecular modeling developments can be traced back to the theoretical prediction of the hydrogen molecule’s dissociation energy by Włodzimierz Kołos and Lutosław Wolniewicz in 1960, surpassing the most accurate experimental values determined earlier by Gerhard Herzberg and his team. Later on, in 1998, John Pople was awarded the Nobel Prize for his development of computational methods in quantum chemistry together with Walter Kohn, one of the fathers of the density functional theory. In the few most recent decades, both in basic and applied sciences, we have witnessed an avalanche of new methods and applications of molecular modeling in chemistry, pharmacy, and material sciences.
Molecular modeling has been used mainly for the following two reasons:
- Structure and property prediction of new molecular systems.
- Support for the analysis of experimental data, including UV–VIS, IR/Raman, and NMR spectra.
Presently, the quest for novel methodologies is challenged by drug design and material sciences. One of the important factors in this race is software development. Among the important factors of molecular modeling developments is the demand for accuracy, achieved mainly for small molecular systems. With the increasing size and complexity of the systems under investigation, they are often treated at a lower level of theoretical sophistication. In both cases, the speed of computer calculation and the available storage size are the limiting factors.
The aim of this Special Issue is to provide potential readers with an overview of recent challenges and developments in the fields of computational chemistry and molecular modeling, particularly those pertaining to various spectroscopic methods employed by experimental chemists and scientists working in pharmacy and the material sciences.
Reviews, full papers, and short communications covering the methodology, theory, and application aspects of molecular modeling are equally welcomed. The submission of papers addressing the topics listed below is particularly encouraged.
Prof. Dr. Teobald Kupka
Guest Editor
Manuscript Submission Information
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Keywords
- quantum mechanics
- molecular mechanics (MM)
- molecular dynamics (MD)
- semi-empirical calculations
- Ab initio methods
- post-Hartree–Fock methods
- density functional theory (DFT)
- software development
- achieving chemical accuracy
- thermochemistry and reactivity
- interaction energy
- covalent bonding and non-covalent interactions
- large molecular systems
- IR, Raman, and NMR
- drug design
- nanomaterials and nanotechnology
- material sciences
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