Molecular Modeling: Research, Papers and Researchers

01Research activity

Molecular Modeling research by ScholarsColab researchers

What researchers combine with Molecular Modeling

Words that appear most often in these paper titles. Tap one to see those papers.

Recent focus (2022 onwards): synthesis, derivatives, inhibitors, biological, substituted, structure.

02Researchers

PhD researchers working on Molecular Modeling

Every researcher below is registered on ScholarsColab and can be hired as a mentor or for a project. Publication counts are their papers on this topic.

Syeda Abida EjazThe islamia university of bahawalpur4 papers on this topic · 74 citationsIbrahim fathy NassarAin Shams University3 papers on this topic · 101 citationsMarc BaadenCNRS Research Director, Université Paris Cité / IBPC3 papers on this topic · 2 citationsDr. Debarati Dey RoyB. P. Poddar Institute of Management and Technology Kolkata India, Applied Artificial…2 papers on this topic · 17 citationsUUsha Rani NelakuditiVFSTR Deemed to be University1 paper on this topic · 1 citationsMohit TiwariBharati Vidyapeeth's College of Engineering,Delhi1 paper on this topic · 1 citationsNavaneet ChaturvediAssistant professorLists Molecular Modeling as a research area

03Papers

Research papers on Molecular Modeling

1. Cholinesterases inhibition and molecular modeling studies of piperidyl-thienyl and 2-pyrazoline derivatives of chalcones201750 citationsBiochemical and Biophysical Research CommunicationsSyeda Abida Ejaz
2. Discovery of pyrazolo[3,4-d]pyrimidine and pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine derivatives as novel CDK2 inhibitors: synthesis, biological and molecular modeling …202249 citationsRSC AdvancesIbrahim fathy Nassar
3. A convenient synthesis and molecular modeling study of novel pyrazolo [3, 4-d] pyrimidine and pyrazole derivatives as anti-tumor agents201435 citationsJournal of Enzyme Inhibition and Medicinal ChemistryIbrahim fathy Nassar
4. Synthesis, molecular modeling Insights, and anticancer assessment of novel polyfunctionalized Pyridine congeners202317 citationsBioorganic ChemistryIbrahim fathy Nassar
5. Molecular modeling of nano bio pin FET201510 citationsDr. Debarati Dey Roy
6. Exploration of newly synthesized azo-thiohydantoins as the potential alkaline phosphatase inhibitors via advanced biochemical characterization and molecular modeling approaches20249 citationsBMC ChemistrySyeda Abida Ejaz
7. Substituted piperidine as a novel lead molecule for the treatment of Parkinson's disease: Synthesis, crystal structure, hirshfeld surface analysis, and molecular modeling20228 citationsJournal of Molecular StructureSyeda Abida Ejaz
8. Evaluation of 3, 4-diethoxy substituted thioureas and their thiazole derivatives as potent anti-Alzheimer's agents: Synthesis, DFT, biological activity and molecular modeling …20247 citationsJournal of Molecular StructureSyeda Abida Ejaz
9. Molecular modeling of biomolecular hydrogen gas sensor using GaAs nanopore electrode20167 citationsDr. Debarati Dey Roy
10. Molecular Modeling with the ChemOffice Ultra 4.5 Program Suite20002 citationsMarc Baaden
11. Molecular modeling and spectral comparison for the change in methyl position of nitrophenol compounds 2-methyl-4-nitrophenol and 3-methyl-4-nitrophenol: A density functional …20131 citationsSpectrochimica Acta - Part A: Molecular and Biomolecular SpectroscopyUsha Rani Nelakuditi
12. A QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS OF SOME NIMESULIDEANALOGUES USING COMPUTER-AIDED MOLECULAR MODELING19981 citationsIndian Journal of Pharmaceutical SciencesMohit Tiwari
13. UnityMol-Lite: Cross-platform Collaboration and Interactive Methods for Molecular Modeling in XR20240 citationsMarc Baaden
14. Molecular Modeling of NOX5 protein: Impact of the Initial Structure and Membrane composition20230 citationsMarc Baaden

04Journals

Journals that publish Molecular Modeling research

Where our researchers published their papers on this topic, with each journal’s indexing.

*Impact factor and quartile calculated from OpenAlex open data where available; official Journal Impact Factors are published by Clarivate. Indexing from the SCIE, SSCI, AHCI, ESCI, Scopus and JCR 2024 lists. Find the right journal for your own paper →

05Top 2% scientists

World’s Top 2% scientists in Biochemistry & Molecular Biology

The Stanford/Elsevier World’s Top 2% Scientists list ranks researchers by a composite citation indicator. Biochemistry & Molecular Biology is the research subfield closest to Molecular Modeling in that list; 4,497 researchers from 62 countries are listed in it.

Source: Elsevier Data Repository, Ioannidis et al., 2026 edition, citations to the end of 2025 (career-long ranking). ScholarsColab is not affiliated with Stanford University or Elsevier, and the researchers listed are not ScholarsColab mentors unless marked so above.

06Related topics

Topics related to Molecular Modeling

Topics that share the most papers with Molecular Modeling in our researchers’ work:

• Pyrimidine40 papers · 8 researchers

07Questions

Frequently asked questions