Journal of Molecular Modeling

Aims & Scope

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 fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.

Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.

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.

View Aims & Scope

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Metrics & Ranking

Impact Factor

Year	Value
2025	2.5
2024	2.10

Journal Rank

Year	Value
2024	14426

Journal Citation Indicator

Year	Value
2024	2733

SJR (SCImago Journal Rank)

Year	Value
2024	0.376

Quartile

Year	Value
2024	Q3

h-index

Year	Value
2024	84

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Abstracting & Indexing

Journal is indexed in leading academic databases, ensuring global visibility and accessibility of our peer-reviewed research.

• Scopus
• Google Scholar
• Web of Science

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Subjects & Keywords

Journal’s research areas, covering key disciplines and specialized sub-topics in Chemical Engineering, Chemistry and Computer Science, designed to support cutting-edge academic discovery.

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Most Cited Articles

The Most Cited Articles section features the journal's most impactful research, based on citation counts. These articles have been referenced frequently by other researchers, indicating their significant contribution to their respective fields.

• GROMACS 3.0: a package for molecular simulation and trajectory analysis

  Citation: 6207

  Authors: Erik, Berk, David

• Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

  Citation: 3166

  Authors: James J. P.

• Halogen bonding: the σ-hole

  Citation: 2162

  Authors: Timothy, Matthias, Jane S., Peter

• Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

  Citation: 1720

  Authors: James J. P.

• An overview of halogen bonding

  Citation: 1310

  Authors: Peter, Pat, Monica C., Yuguang, Jane S.

• AllerTOP v.2—a server for in silico prediction of allergens

  Citation: 1085

  Authors: Ivan, Ivan, Darren R., Irini

• Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

  Citation: 1069

  Authors: Felipe A., Alejandro, Tore, Jane S., Peter

• COMPASS II: extended coverage for polymer and drug-like molecule databases

  Citation: 806

  Authors: Huai, Zhao, Chunwei, Reinier L. C., Struan H., Neil A., Simon, Stephen M.

• Expansion of the σ-hole concept

  Citation: 710

  Authors: Jane S., Pat, Peter

• σ-Holes, Ï€-holes and electrostatically-driven interactions

  Citation: 610

  Authors: Jane S., Pat, Timothy, Kevin E., Peter

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