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Journal of Molecular Graphics & Modelling|April 5, 2025
Optimizing nonlinear optical and photovoltaic performance in butterfly-shaped carbazole vs. borole derivatives: An implicit and explicit solvents-driven approachSaliha Fatima, Shabbir Muhammad, Muhammad Adnan, et al.Journal of Molecular Graphics & Modelling|April 30, 2025
Unveiling charge transfer kinetics and static-dynamic nonlinear optical switching in 2-phenylthiophene push-pull chromophores: DFT-based theoretical modelling for enhanced harmonic generation and electro-optic applicationsSehar Nadeem, Abida Anwar, Muhammad Usman Khan, et al.Journal of Molecular Graphics & Modelling|April 24, 2025
How a mixture of urinary human serum albumin fragments survives in urine-mimicking pH conditions: Simulation studiesChanya Archapraditkul, Deanpen Japrung, Prapasiri PongprayoonJournal of Molecular Graphics & Modelling|April 17, 2025
Interpretable machine learning and graph attention network based model for predicting PAMPA permeabilityUpashya Parasar, Orchid Baruah, Debasish Saikia, et al.Journal of Molecular Graphics & Modelling|April 15, 2025
Delivery of cisplatin confined into pure and doped C240 fullerene: A molecular dynamics simulation studyMohammad Javad Soleymani, Mohsen Abbaspour, Hamed Akbarzadeh, et al.Journal of Molecular Graphics & Modelling|March 29, 2025
Probing the antibacterial mechanism of Aloe vera based on network pharmacology and computational analysisQian Tang, Jingle Chu, Peiqi Peng, et al.Journal of Molecular Graphics & Modelling|April 1, 2025
The influence of π-conjugated bridge on photoabsorption and charge transfer characteristics of Diketo-Pyrrolo-Pyrrole derivativesHaoran Ni, Yaochuan Wang, Ding Zhang, et al.Journal of Molecular Graphics & Modelling|March 28, 2025
Integrative in silico analysis to explore the potential of Zingiberaceae compounds to inhibit estrogen receptor alpha activity in breast cancerAmit Dubey, Hamad A Al-Lohedan, Mohd Sajid Ali, et al.Journal of Molecular Graphics & Modelling|May 30, 2025
Molecular dynamics investigation of cysteine mutations: Effects on calcium ion affinity and structural stability in the RET cysteine-rich domainBithia R, George Priya Doss CPageof 408