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Journal of Molecular Graphics and Modelling cover

Journal of Molecular Graphics and Modelling

IF3
Papers521
Citations13303
Journal Papers 470
Publication Date
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Computational Evaluation of Dieticyclidine Adsorption and Detection Using Aluminum and Zinc Functionalized C60 Fullerene for Drug Detection
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-09
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PREAI
deleteRuaa M. Almotawa
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Thermal Titration Molecular Dynamics (TTMD) Reveals the Temperature-Dependent Structural Stability of Major Royal Jelly Protein 1
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-09
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PREAI
deleteYelin Adalina; Gusnia Meilin Gholam; Dimas Andrianto; I.Made Artika; Siti Sumiati Solihat; Reny Sawitri; Naswandi Nur; Gunawan Tri Sandi Pasaribu; Raden Esa Pangersa Gusti; Eka Novriyanti; Meilina Pudjiani
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Discovery of potential TMPRSS2 inhibitors using integrated computational and experimental screening
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-08
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PREAI
deleteHuiru Xie; Qibo Hu; Qiuhong Zhang; Chao Zhang; Hong Yan; Xingzhou Li
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Toward safer bisphenols remediation: Range-Corrected DFT study of zero-valent metal-mediated bisphenols reduction
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-07
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PREAI
deleteOlaide O. Wahab; Lukman O. Olasunkanmi; Krishna K. Govender; Penny P. Govender
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Artificial intelligence-assisted QSAR modeling of phenolic monoterpenes targeting Helicobacter pylori
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-04
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PREAI
deleteStrahinja Kovačević; Simone Carradori; Damiano Iacovozzi; Milica Karadžić Banjac; Sanja Podunavac-Kuzmanović
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Structural evolution, mechanical and thermal stability of 7-40 mol% yttria-stabilized zirconia: First-principles investigation
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-03
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PREAI
deleteMansingh Yadav; Yamini Sudha Sistla
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Covalent character of Cellobiose–Water hydrogen bonds revealed by ELF and QTAIM for enhanced dewatering and reactivity
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-02
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deleteNelson Barrios; José G. Parra; Lokendra Pal
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A benchmarking-informed structure-based virtual screening strategy targeting Lm-PTR1: Leveraging the Northern African natural products database
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-01
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PREAI
deleteMohamed Abdelfadil; Moataz A. Shaldam; Mostafa M. Elbadawi; Rofaida Salem; Wagdy M. Eldehna; Adnan A. Bekhit; Frank M. Boeckler; Stefan Günther; Tamer M. Ibrahim
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Calcium Dependent Conformational Changes in Human Transglutaminase 2 and its Implications in Celiac Disease
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-01
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deleteSrimari Srikanth; Pavinap Priyaa Karthikeyan; Mezya Sezen; Dharineesh K. Sridhar; Karthikeya Doppalapudi; Taner Z. Sen; Venkatasubramanian Ulaganathan; Ragothaman M. Yennamalli
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In Silico identification of natural and synthetic inhibitors targeting KRAS mutants (G12D, G12V, and G12C) and wild-type in pancreatic cancer
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-01
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deleteHemantha Mani Kumar Chakravarthi Chanda; Sudheer Kumar Katari
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In-silico investigations of inhibition capabilities of selective estrogen receptor modulators against estrogen receptor - α (ER- α ) in breast cancer
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-29
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deleteChandraniv Dey; Praval Pratap Singh; Khushi Chinyoti; Ria Robins; Sudip Chakraborty
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Beyond the catalytic site: Voxilaprevir and Pasireotide as repurposed therapeutics for conformational inhibition of ADAR1
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-27
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deleteErick Bahena-Culhuac; Rodolfo Gamaliel Avila-Bonilla; Rodolfo Daniel Ávila-Avilés
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A mechanism-guided framework for prioritizing membrane-interaction anti-Vibrio peptides from peptidomics data
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-26
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deleteSupatcha Lertampaiporn; Warin Wattanapornprom; Apiradee Hongsthong
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Dynamic remodeling of USP28 by the selective inhibitor CAS-010: Insights from DFT and molecular dynamics simulations
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-26
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PREAI
deleteCong Wang; Nana Tian; Huijie Han; Xiaokun Zhang; Dongchen Chu; Hong Yan
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Halide-encapsulated C24 fullerenes as molecular redox hosts for alkali metals: A density functional theory study
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-26
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PREAI
deleteParvin Narimani; Zeinab Biglari; Mehdi Sahihi
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In Silico Identification of DNMT1 Inhibitors from the PlantCyc Database through Computational Approach to Assess the Anti-Cancer Potential of Nutraceutical Compounds in Breast Cancer
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-20
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PREAI
deleteRitika Parashar; Pankaj Taneja
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Theoretical study on manipulating core structure and energy level of non-fused ring electron acceptors in organic solar cells
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-18
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PREAI
deleteAdeel Mubarik; Faiza Shafiq; Xue-Hai Ju
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Dicyanoimidazole (DCI) and Dicyanobenzoimidazole (DCBI) based D–π–A organic dyes as next-generation acceptors for metal-free DSSCs
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-16
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PREAI
deleteAnanta Panigrahi; Prabhat K. Sahu
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Computational analysis of the corrosion Inhibition Potential of Isovitexin: A Combined DFT and MD Simulation Study on Aluminum Alloy Protection
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-16
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PREAI
deleteKalu D. Ogwo; Elizabeth C. Nwaokorongwu; Uwaoma C. Joseph; Lebe A. Nnanna; Egbu B. Nnaemeka
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Multi-step in silico study of potential estrogen receptor alpha modulators: Integrating hierarchical virtual screening, pharmacokinetics, MM-GBSA, molecular dynamics, and DFT studies
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-15
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deleteMinakshi Chanda; Akhilesh Gangwar; Agnidipta Das; Praval Pratap Singh; Sudip Chakraborty; Vikas Jaitak
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