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Journal of Molecular Modeling
Published by Springer-Verlag.
ISSN 1610-2940 / 0948-5023 / 0949-183X
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Aims & scope
Journal of Molecular Modeling publishes peer-reviewed research. Manuscripts pass a technical check and a scope check by the handling editor before going to independent reviewers.
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Recently published
Interaction dynamics of boswellic acid analogs with TNFR1 and TNFR2: a molecular docking and simulation study
DOI 10.1007/s00894-026-07019-5 Aydin Özmaldar, Hatice Akkaya · 2026
Alkaline-earth substitution effects on the physical properties and hydrogen-storage performance of cubic MSc3H8 (M = Ba, Ca, Sr) hydrides: a first-principles study
DOI 10.1007/s00894-026-07036-4 Kaoutar Sabir, Nabil Ouahab, Omkaltoume El Fatni · 2026
On the limits of marginal protein folding stability: methodological goals and drawbacks
DOI 10.1007/s00894-026-07034-6 David Ferreiro, Valeria Zoni, Miguel Arenas · 2026
Molecular dynamics study of cutting characteristics of monocrystalline silicon under laser-ultrasonic elliptical vibration
DOI 10.1007/s00894-026-07028-4 Shudong Xing · 2026
Pyrolysis mechanism of HTPB-containing ICM-107 composite: A DFTB molecular dynamics study
DOI 10.1007/s00894-026-07027-5 Chunyan Li, Jiake Fan, Jiao Chen · 2026
Atomic migration and defect evolution mechanism in nanoscale cutting of TC4 titanium alloy
DOI 10.1007/s00894-026-07023-9 Chunxue Li, Yang He, Quan Gu · 2026
Quantifying the physical complexity of chemical architectures through electron-density topology
DOI 10.1007/s00894-026-07017-7 Akshat Sharma · 2026
Fluorination and alkyl chain length effects on the oxidative stability of carbonate-based electrolytes
DOI 10.1007/s00894-026-07026-6 Urmi Khanom, Urbana Kawsar Mitali, Md. Mahitul Islam, Arindam Sannyal, Joonkyung Jang, Joyanta K. Saha · 2026
Design and theoretical investigation of nitro-substituted dioxazetidine and dioxadiazetidine derivatives as high-energy density materials
DOI 10.1007/s00894-026-07022-w Fasila. P. M., A. R. Biju · 2026
From black boxes to formulas: interpretable Kolmogorov-Arnold networks for HF-3c-to-DFT descriptor prediction
DOI 10.1007/s00894-026-07038-2 Maxim A. Demekhin, Alexander S. Novikov · 2026
First-principles and cluster expansion investigation of Ti–V–Mn AB2 alloys: stability, electronic structure, and mechanical properties
DOI 10.1007/s00894-026-07016-8 V. Chauke, D. M. Tshwane, H. R. Chauke · 2026
Molecular insights into the dehydration mechanism of 1,2–butanediol: A CBS-QB3 and G4MP2 study
DOI 10.1007/s00894-026-07003-z Marwah M. M. Madkhali · 2026
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