Molecular modeling is a set of computational methods used to represent and predict the structure, properties, and behavior of molecules. Using mathematical models, algorithms, and simulation, it allows researchers to visualize molecular geometry, calculate energies, and study how molecules interact, including how ca…
Molecular modeling is a set of computational methods used to represent and predict the structure, properties, and behavior of molecules. Using mathematical models, algorithms, and simulation, it allows researchers to visualize molecular geometry, calculate energies, and study how molecules interact, including how candidate drugs bind to their biological targets. Molecular modeling is applied across drug discovery, structural biology, materials design, and nanotechnology, complementing experimental work by guiding hypotheses and reducing the need for trial-and-error testing. Research available through this journal employs molecular modeling and related computational techniques. Studies include molecular spectroscopy and molecular docking analysis of a thiourea derivative and a molecular docking and biomathematical approach to modeling neuronal processes in sleep and memory, both illustrating the use of computational simulation to probe molecular structure and interactions. Other work on drug design through in silico, in vitro, and in vivo research and on the role of bioinformatics in biotechnology reflects the broader computational context in which molecular modeling operates. This page gathers peer-reviewed, open-access research relevant to molecular modeling, supporting readers seeking primary literature on computational approaches to molecular structure, interaction, and design.
8 peer-reviewed articles, ranked by relevance. Each links to its DOI.
The 8 articles above have been cited 27 times in the scholarly literature. Citation data via OpenAlex and Crossref, updated Jun 2026.
A sample of recent works citing this journal's research on Molecular Modeling, linking to each citing work.