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Journal of Chemical Information and Modeling
Rifai, E A, van Dijk, M, Vermeulen, N P E, Yanuar, A & Geerke, D P 2019, ' A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1-Ligand Binding Free Energy Calculation ', Journal of Chemical Information and Modeling, vol. 59, no. 9, pp. 4018-4033 . https://doi.org/10.1021/acs.jcim.9b00609
Journal of Chemical Information and Modeling, 59(9), 4018-4033. American Chemical Society
Rifai, E A, van Dijk, M, Vermeulen, N P E, Yanuar, A & Geerke, D P 2019, ' A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1-Ligand Binding Free Energy Calculation ', Journal of Chemical Information and Modeling, vol. 59, no. 9, pp. 4018-4033 . https://doi.org/10.1021/acs.jcim.9b00609
Journal of Chemical Information and Modeling, 59(9), 4018-4033. American Chemical Society
Binding free energy (ΔG bind ) computation can play an important role in prioritizing compounds to be evaluated experimentally on their affinity for target proteins, yet fast and accurate ΔG bind calculation remains an elusive task. In this study,