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Journal of Molecular Graphics & Modelling|February 13, 2025
Thermodynamics of homolytic C-H bond cleavage in proteinogenic α-amino acids: Zwitterions in aqueous solutionDagmar Štellerová, Erik Klein, Vladimír LukešJournal of Molecular Graphics & Modelling|January 25, 2025
Computational insights into the redox properties and electronic structures of [Tc=O]3+ complexes: Implications for 99mTc-radiopharmaceuticalsM Perić, Z Milanović, M Mirković, et al.Journal of Molecular Graphics & Modelling|January 24, 2025
Computational modeling of the anti-inflammatory complexes of IL37Inci Sardag, Zeynep Sevval Duvenci, Serkan Belkaya, et al.Journal of Molecular Graphics & Modelling|February 2, 2025
Exploring the electronic structure, mechanical stability and optoelectronic responses of arsenic-based M2AsX (M = Nb, Mo and X = C, N) MAX phase ceramicsMubashar Ali, Zunaira Bibi, Tehreem Fatima, et al.Journal of Molecular Graphics & Modelling|January 29, 2025
Elucidating the impact of S-adenosylmethionine and histamine binding on N-methyltransferase conformational dynamics: Insights from an in silico studyQi Chu, Shuyang Sun, Congcong Li, et al.Journal of Molecular Graphics & Modelling|February 2, 2025
Discovery of novel microsomal prostaglandin E2 synthase 1 (mPGES-1) inhibitors by a structurally inspired virtual screening studyAbdurrahman Olğaç, Paul M Jordan, Christian Kretzer, et al.Journal of Molecular Graphics & Modelling|November 3, 2024
Thermal unfolding of alpha-lactalbumin at acidic pH: Insights from molecular dynamics simulationsElena Ermakova, Rauf Kurbanov, Igor Sedov, et al.Journal of Molecular Graphics & Modelling|November 1, 2024
Molecular dynamics simulations, essential dynamics and MMPBSA to evaluate natural compounds as potential inhibitors for AccD6, a key drug target in the fatty acid biosynthesis pathway in Mycobacterium tuberculosisChandra Jyoti Singha, Ramadas KrishnaJournal of Molecular Graphics & Modelling|November 8, 2024
Comparative study of various molecular feature representations for solvation free energy predictions of neutral speciesValerii V Isaev, Yury MinenkovJournal of Molecular Graphics & Modelling|October 30, 2024
QSPR modeling to predict surface tension of psychoanaleptic drugs using the hybrid DA-SVR algorithmMeriem Ouaissa, Maamar Laidi, Othmane Benkortbi, et al.Pageof 400