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ChemicalBook >> journal list>> Journal of Molecular Modeling
Journal of Molecular Modeling

Journal of Molecular Modeling

IF:2.5 CiteScore:3.5 Articles:362
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.

Identification of potential RapJ hits as sporulation pathway inducer candidates in Bacillus coagulans via structure-based virtual screening and molecular dynamics simulation studies

Published: 18 July 2023 DOI: 10.1007/s00894-023-05664-8
Seyedeh Habibeh Mirmajid, Cambyz Irajie, Amir Savardashtaki, Manica Negahdaripour, Navid Nezafat, Younes Ghasemi

Exploring potential SARS-CoV-2 Mpro non-covalent inhibitors through docking, pharmacophore profile matching, molecular dynamic simulation, and MM-GBSA

Published: 13 April 2023 DOI: 10.1007/s00894-023-05534-3
Yunfan Shi, Liting Dong, Zhuang Ju, Qiufu Li, Yanru Cui, Yiran Liu, Jiaoyu He, Xianping Ding
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