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Journal of Molecular Graphics & Modelling|September 23, 2025
Expired Dantrolene drug as sustainable corrosion inhibitor of mild steel in acidic mediumSanaa Abdulhusain Ghraibit, Taghried Ali Salman, Shayma Muhsen Ahmad
Journal of Molecular Graphics & Modelling|August 4, 2025
Development of new inhibitor candidates for Sars-Cov-2 3CLpro (Main Protease): A molecular docking and molecular dynamics simulation studyAlev Arslantürk Bingul, Selami Ercan, Necmettin Pirinccioglu
Journal of Molecular Graphics & Modelling|August 14, 2025
Hydrogen bond kinetics and their temperature dependence of biocompatibility-based choline amino acid ionic liquidsYing Chen, Jianying Qu, Xinyi Li, et al.
Journal of Molecular Graphics & Modelling|August 26, 2021
Density functional theory-based analyses on selective gas separation by β-PVDF-supported ionic liquid membranesRanjini Sarkar, Tarun Kumar Kundu
Journal of Molecular Graphics & Modelling|May 13, 2021
Theoretical investigation of the atmospheric implication for the reaction of •OH radical with CF2C(CH3)-CX3, X = H, FOlivier Holtomo, Hubert Ngue'zeo, Mama Nsangou, et al.
Journal of Molecular Graphics & Modelling|June 14, 2020
Molecular dynamics, MM/PBSA and in vitro validation of a novel quinazoline-based EGFR tyrosine kinase inhibitor identified using structure-based in silico screeningNarittira Ornnork, Duangnapa Kiriwan, Kriengsak Lirdprapamongkol, et al.
Journal of Molecular Graphics & Modelling|May 1, 2021
Structural insights from an in silico molecular docking simulation of complement component 3a receptor 1 with an antagonistKensuke Misawa, Yoshiya Sugai, Taketoshi Fujimori, et al.
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