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Journal of Molecular Graphics & Modelling|March 8, 2026
Hydration structure and energetic signatures of hemidirected- and holodirected-like Motifs in aqueous Pb2+: A SCAN-QMCF-MD and DLPNO-CCSD(T) studyNiko Prasetyo, Karna Wijaya, Rahadian Zainul, et al.Journal of Molecular Graphics & Modelling|March 10, 2026
Heavy icosagens embedded in a plane of lithium: Can multicentric bonding reinforce planarity?Amlan J Kalita, Ankur K Guha, Hemanta Hazarika, et al.Journal of Molecular Graphics & Modelling|June 28, 2023
Single Pd-doped arsenene coordinated with nitrogen atoms as an electrocatalyst for effective chlorine evolution reaction: DFT and machine learning studiesJiake Fan, Lei Yang, Weihua ZhuJournal of Molecular Graphics & Modelling|June 30, 2023
Identification of new pentapeptides as potential inhibitors of amyloid-β42 aggregation using virtual screening and molecular dynamics simulationsApneet Kaur, Bhupesh GoyalJournal of Molecular Graphics & Modelling|March 6, 2026
First-principles investigation of Nb2C, Nb2CO2, Mo2C, and Mo2CO2 MXene nanoclusters as high-capacity sodium-ion battery anodesGhadah M Al-Senani, Nahed H Teleb, Salhah D Al-Qahtani, et al.Journal of Molecular Graphics & Modelling|March 13, 2026
Investigating Ge-decorated phthalocyanine as a single atom catalyst for N2O reduction: A DFT studyRafi Ullah, Adnan ShahzadJournal of Molecular Graphics & Modelling|February 7, 2024
Interaction analysis of SARS-CoV-2 omicron BA1 and BA2 of RBD with fifty monoclonal antibodies: Molecular dynamics approachK S Sandhya, Arsha A Kishore, Arun Unni, et al.Journal of Molecular Graphics & Modelling|February 20, 2024
Molecular dynamics simulations shows real-time lid opening in Hsp70 chaperoneFarindra Kumar Mahto, Akash Bhattacharya, Swati BhattacharyaJournal of Molecular Graphics & Modelling|February 27, 2024
Mechanical behaviors of CL-20 under an impact loading: A molecular dynamics studyShuang Wu, Zhaijun Lu, Lichun BaiJournal of Molecular Graphics & Modelling|March 7, 2024
Molecular dynamics investigation of DNA fragments bound to the anti-HIV protein SAMHD1 reveals alterations in allosteric communicationsGauri Thapa, Akash Bhattacharya, Swati BhattacharyaPageof 408