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Computational Chemistry - Life Science - Advanced Materials - New Methods
The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope to fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.
Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
Cover : The cover design is based on graphics designed and computed by Prof. J. Brickmann, Molcad GmbH, Darmstadt, Germany.
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Hybrid quantum–machine learning (QML) workflows are rapidly redefining the landscape of molecular modeling by integrating the predictive rigor of...
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Molecular dynamics simulations and computational modeling have become central to understanding biomolecular structure, motion, and function at...
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This Topical Collection is dedicated to peer-reviewed works presented at the Biennial XXIII Symposium of Theoretical Chemistry (SBQT) that took...
The manuscript type “Review” will no longer be available in the Journal of Molecular Modeling from January 1st, 2026 for an indefinite time.
Please be aware, that we have updated our aims and scope.
Please be aware, that we have now added a detailed peer review description to our submission guidelines
Learn more about new special type of Topical Collections designed to stimulate constructive scientific discussion on a specific field of interest to the modeling community as a whole.
