Molecular Dynamics Simulation

Displaying 1 - 6 of 6CSV
Gangwar, S. P., Yelshanskaya, M. V., Aktolun, M., Yen, L. Y., Newton, T. P., Strømgaard, K., Kurnikova, M. G., & Sobolevsky, A. I. (2024). Trapping of spermine, Kukoamine A, and polyamine toxin blockers in GluK2 kainate receptor channels. Nature Communications, 15(1). https://doi.org/10.1038/s41467-024-54538-x
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Liao, J., Sergeeva, A. P., Harder, E. D., Wang, L., Sampson, J. M., Honig, B., & Friesner, R. A. (2024). A Method for Treating Significant Conformational Changes in Alchemical Free Energy Simulations of Protein–Ligand Binding. Journal of Chemical Theory and Computation, 20(19), 8609–8623. https://doi.org/10.1021/acs.jctc.4c00954
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Banayan, N. E., Hsu, A., Hunt, J. F., Palmer, A. G., & Friesner, R. A. (2024). Parsing Dynamics of Protein Backbone NH and Side-Chain Methyl Groups using Molecular Dynamics Simulations. Journal of Chemical Theory and Computation, 20(14), 6316–6327. https://doi.org/10.1021/acs.jctc.4c00378
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Saponaro, A., Krumbach, J. H., Chaves-Sanjuan, A., Sharifzadeh, A. S., Porro, A., Castelli, R., Hamacher, K., Bolognesi, M., DiFrancesco, D., Clarke, O. B., Thiel, G., & Moroni, A. (2024). Structural determinants of ivabradine block of the open pore of HCN4. Proceedings of the National Academy of Sciences, 121(27). https://doi.org/10.1073/pnas.2402259121
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Sheng, Z., Bimela, J. S., Katsamba, P. S., Patel, S. D., Guo, Y., Zhao, H., Guo, Y., Kwong, P. D., & Shapiro, L. (2022). Structural Basis of Antibody Conformation and Stability Modulation by Framework Somatic Hypermutation. Frontiers in Immunology, 12. https://doi.org/10.3389/fimmu.2021.811632
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