Protonation of histidine rings using quantum-mechanical methods

References

First citationAfonine, P. V., Grosse-Kunstleve, R. W., Echols, N., Headd, J. J., Moriarty, N. W., Mustyakimov, M., Terwilliger, T. C., Urzhumtsev, A., Zwart, P. H. & Adams, P. D. (2012). Acta Cryst. D68, 352–367.  Web of Science CrossRef CAS IUCr Journals Google Scholar
First citationAfonine, P. V., Sobolev, O. V., Moriarty, N. W., Terwilliger, T. C. & Adams, P. D. (2023). Acta Cryst. D79, 684–693.  CrossRef IUCr Journals Google Scholar
First citationDavid, V., Grinberg, N. & Moldoveanu, S. C. (2017). Adv. Chromatogr. 54, 73–110.  Google Scholar
First citationGroom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171–179.  Web of Science CrossRef IUCr Journals Google Scholar
First citationHintze, B. J., Lewis, S. M., Richardson, J. S. & Richardson, D. C. (2016). Proteins, 84, 1177–1189.  Web of Science CrossRef CAS PubMed Google Scholar
First citationKlamt, A. & Schüürmann, G. (1993). J. Chem. Soc. Perkin Trans. 2, pp. 799–805.  CrossRef Web of Science Google Scholar
First citationLiebschner, D., Afonine, P. V., Baker, M. L., Bunkóczi, G., Chen, V. B., Croll, T. I., Hintze, B., Hung, L.-W., Jain, S., McCoy, A. J., Moriarty, N. W., Oeffner, R. D., Poon, B. K., Prisant, M. G., Read, R. J., Richardson, J. S., Richardson, D. C., Sammito, M. D., Sobolev, O. V., Stockwell, D. H., Terwilliger, T. C., Urzhumtsev, A. G., Videau, L. L., Williams, C. J. & Adams, P. D. (2019). Acta Cryst. D75, 861–877.  Web of Science CrossRef IUCr Journals Google Scholar
First citationLiebschner, D., Afonine, P. V., Moriarty, N. W., Poon, B. K., Sobolev, O. V., Terwilliger, T. C. & Adams, P. D. (2017). Acta Cryst. D73, 148–157.  Web of Science CrossRef IUCr Journals Google Scholar
First citationLiebschner, D., Moriarty, N. W., Poon, B. K. & Adams, P. D. (2023). Acta Cryst. D79, 100–110.  CrossRef IUCr Journals Google Scholar
First citationMalinska, M., Dauter, M., Kowiel, M., Jaskolski, M. & Dauter, Z. (2015). Acta Cryst. D71, 1444–1454.  Web of Science CrossRef IUCr Journals Google Scholar
First citationMatsui, T., Baba, T., Kamiya, K. & Shigeta, Y. (2012). Phys. Chem. Chem. Phys. 14, 4181–4187.  CrossRef CAS PubMed Google Scholar
First citationMoussa, J. E. & Stewart, J. J. P. (2024). MOPAC. https://10.5281/zenodo.6511958Google Scholar
First citationNeese, F., Wennmohs, F., Becker, U. & Riplinger, C. (2020). J. Chem. Phys. 152, 224108.  Web of Science CrossRef PubMed Google Scholar
First citationŘezáč, J. & Hobza, P. (2012). J. Chem. Theory Comput. 8, 141–151.  Web of Science PubMed Google Scholar
First citationStewart, J. J. P. (1990). J. Comput. Aided Mol. Des. 4, 1–103.  CrossRef PubMed Web of Science Google Scholar
First citationWilliams, C. J., Headd, J. J., Moriarty, N. W., Prisant, M. G., Videau, L. L., Deis, L. N., Verma, V., Keedy, D. A., Hintze, B. J., Chen, V. B., Jain, S., Lewis, S. M., Arendall, W. B. III, Snoeyink, J., Adams, P. D., Lovell, S. C., Richardson, J. S. & Richardson, D. C. (2018). Protein Sci. 27, 293–315.  Web of Science CrossRef CAS PubMed Google Scholar

Comments (0)

No login
gif