http://orcid.org/0000-0002-7194-1081
References
- Battisti, U. M., Citti, C., Rastelli, G., Pinzi, L., Puja, G., Ravazzini, F., … Cannazza, G. (2016). An unexpected reversal in the pharmacological stereoselectivity of benzothiadiazine AMPA positive allosteric modulators. MedChemComm, 7, 2410–2417. doi:10.1039/C6MD00440G
- Böhm, H. J. (1994). The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure. Journal of Computer-Aided Molecular Design, 8, 243–256. doi:10.1007/BF00126743
- Case, D. A., Cheatham, III T. E., Darden, T., Gohlke, H., Luo, R., Merz, Jr., K. M., … Woods, R. (2005). The Amber biomolecular simulation programs. Journal of Computational Chemistry, 26, 1668–1688. doi:10.1002/jcc.20290
- Genheden, S., & Ryde, U. (2012). Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies. Proteins: Structure, Function, and Bioinformatics, 80, 1326–1342. doi:10.1002/prot.24029
- Gurung, A. B., Aguan, K., Mitra, S., & Bhattacharjee, A. (2016). Identification of molecular descriptors for design of novel isoalloxazine derivatives as potential acetylcholinesterase inhibitors against Alzheimer’s disease. Journal of Biomolecular Structure and Dynamics, 35, 1729–1742. doi:10.1080/07391102.2016.1192485
- Homeyer, N., & Gohlke, H. (2012). Free energy calculations by the molecular mechanics Poisson−Boltzmann surface area method. Molecular Informatics, 31, 114–122. doi:10.1002/minf.201100135
- Hou, T., Wang, J., Li, Y., & Wang, W. (2011). Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations. Journal of Chemical Information and Modeling, 51, 69–82. doi:10.1021/ci100275a
- Karlov, D. S., Lavrov, M. I., Palyulin, V. A., & Zefirov, N. S. (2016). Pharmacophore analysis of positive allosteric modulators of AMPA receptors. Russian Chemical Bulletin, 65, 581–587. doi:10.1007/s11172-016-1341-z
- Lavrov, M. I., Grigor′ev, V. V., Bachurin, S. O., Palyulin, V. A., & Zefirov, N. S. (2015). Novel bivalent positive allosteric modulators of AMPA receptor. Doklady Biochemistry and Biophysics, 464, 322–324. doi:10.1134/S1607672915050142
- Lavrov, M. I., Lapteva, V. L., Grigor′ev, V. V., Palyulin, V. A., Bachurin, S. O., & Zefirov, N. S. (2012). Synthesis and AMPA-receptor modulating activity of benzodioxanecarboxylic and piperonylic acid derivatives. Pharmaceutical Chemistry Journal, 46, 92–95. doi:10.1007/s11094-012-0740-1
- Mezentsev, Y. V., Medvedev, A. E., Kechko, O. I., Makarov, A. A., Ivanov, A. S., Mantsyzov, A. B., & Kozin, S. A. (2016). Zinc-induced heterodimer formation between metal-binding domains of intact and naturally modified amyloid-beta species: Implication to amyloid seeding in Alzheimer’s disease? Journal of Biomolecular Structure and Dynamics, 34, 2317–2326. doi:10.1080/07391102.2015.1113890
- Tan, Z., Spasic, A., & Mathews, D. H. (2015). Benchmark of Amber ff12SB force field by comparison of estimated hairpin loop folding stabilities to experiments. Journal of Biomolecular Structure and Dynamics, 33, 61–62. doi:10.1080/07391102.2015.1032713
- Traynelis, S. F., Wollmuth, L. P., McBain, C. J., Menniti, F. S., Vance, K. M., Ogden, K. K., … Dingledine, R. (2010). Glutamate receptor ion channels: Structure, regulation, and function. Pharmacological Reviews, 62, 405–496. doi:10.1124/pr.109.002451
- Wolter, T., Steinbrecher, T., & Elstner, M. (2013). Computational study of synthetic agonist ligands of ionotropic glutamate receptors. PLoS ONE, 8, e58774. doi:10.1371/journal.pone.0058774
- Xu, L., Sun, H., Li, Y., Wang, J., & Hou, T. (2013). Assessing the performance of MM/PBSA and MM/GBSA methods. 3. The impact of force fields and ligand charge models. The Journal of Physical Chemistry B, 117, 8408–8421. doi:10.1021/jp404160y