A stochastic cellular automata model of tautomer equilibria

References

• P. Beak, Acct. Chem. Res. 10, 186–192 (1977). doi:10.1021/ar50113a006.
   Web of Science ®Google Scholar
• A.R. Katritzky and J. Elguero, The Tautomerism of Heterocycles (Academic Press, New York, 1976).
   Google Scholar
• L. Antonov, editor, Tautomerism: Concepts and Applications in Science and Technology (Wiley-VCH, New York, 2016).
   Google Scholar
• M.B. Smith and J. March, March's Advanced Organic Chemistry; Reactions, Mechanisms, and Structure, 6th ed. (Wiley-Interscience, New York, 2007), pp. 98–103.
   Google Scholar
• E.D. Raczynska, W. Kosinska, B. Osmialowski, and R. Gawinecki, Chem. Rev. 105, 3561–3612 (2005). doi:10.1021/cr030087h.
   PubMed Web of Science ®Google Scholar
• P.-O. Löwdin, Rev. Mod. Phys. 35, 724–732 (1963). doi:10.1103/RevModPhys.35.724.
   Web of Science ®Google Scholar
• P.-O. Löwdin, Adv. Quantum Chem. 2, 213–360 (1966). doi:10.1016/S0065-3276(08)60076-3.
   Google Scholar
• F. Oellien, J. Cramer, C. Beyer, W.-D. Ihlenfeldt, and P. M. Selzer, J. Chem. Inf. Model. 46, 2342–2354 (2006) doi:10.1021/ci060109b.
   PubMed Web of Science ®Google Scholar
• Y.C. Martin, J. Comput. Aided Drug Des. 23, 693–704 (2009). doi:10.1007/s10822-009-9303-2.
   PubMed Web of Science ®Google Scholar
• F. Milletti and A. Vulpetti, J. Chem. Info. Model. 50, 1062–1074 (2010). doi:10.1021/ci900501c.
   PubMed Web of Science ®Google Scholar
• A.R. Katritzky, C.D. Hall, B.E.M. El-Gendy, and B. Draghici, J. Comput. Aided Drug Des. 24, 475–484 (2010). doi:10.1007/s10822-010-9359-z.
   PubMed Web of Science ®Google Scholar
• F. Milletti, L. Storchi, G. Sforna, S. Cross, and G. Cruciani, J. Chem. Info. Model. 49, 68–75 (2009). doi:10.1021/ci800340j.
   PubMed Web of Science ®Google Scholar
• W.A. Warr, J. Comput. Aided Drug Des. 24, 497–520 (2010). doi:10.1007/s10822-010-9338-4.
   PubMed Web of Science ®Google Scholar
• J.I. Steinfeld, J.S. Francisco, and W.L. Hase, Chemical Kinetics and Dynamics, 2nd ed. (Prentice Hall, Englewood Cliffs, NJ, 1999), pp. 66–73.
   Google Scholar
• P.G. Seybold, L.B. Kier, and C.-K. Cheng, J. Chem. Inf. Comput. Sci. 37, 386–391 (1997). doi:10.1021/ci960103u.
   Google Scholar
• L.B. Kier. C.-K. Cheng, and P.G. Seybold, in Reviews in Computational Chemistry, edited by K.B. Lipkowitz and D.B. Boyd (Wiley-VCH, New York, 2001), Vol. 17, Chap. 4, pp. 205–251.
   Google Scholar
• E.A. Boucher, J. Chem. Educ. 51, 580–584 (1974) doi:10.1021/ed051p580.
   Web of Science ®Google Scholar
• D.T. Gillespie, J. Phys. Chem. 81, 2340–2361 (1977). doi:10.1021/j100540a008.
   Web of Science ®Google Scholar
• S.M. Ulam, Proc. Int. Congr. Math. ( held in 1950) 2, 264 (1952).
   Google Scholar
• S.M. Ulam, Adventures of a Mathematician (Charles Scribner'Sons, New York, 1976).
   Google Scholar
• J. von Neumann, Theory of Self-Reproducing Automata, edited by A. Burks (University of Illinois Press, Champaign, IL, 1966).
   Google Scholar
• G.Y. Vichniac, Physica. D. 10, 96–116 (1984). doi:10.1016/0167-2789(84)90253-7.
   Web of Science ®Google Scholar
• T. Toffoli, Physica. D. 10, 117–127 (1984). doi:10.1016/0167-2789(84)90254-9.
   Web of Science ®Google Scholar
• S. Wolfram, editor, Theory and Applications of Cellular Automata (World Scientific, Singapore, 1986).
   Google Scholar
• L.B. Kier, P.G. Seybold, and C.-K. Cheng, in Encyclopedia of Complexity and Systems Science, edited by R.A. Meyers (Springer, New York, 2015), and references cited.
   Google Scholar
• L.B. Kier, P.G. Seybold, and C.-K. Cheng, Modeling Chemical Systems Using Cellular Automata (Springer, Dordrecht, The Netherlands, 2005).
   Google Scholar
• G.B. Ermentrout and L. Edelstein-Keshet, J. Theoret. Biol. 160, 97–133 (1993). doi:10.1006/jtbi.1993.1007.
   PubMed Web of Science ®Google Scholar
• M. Batty, Cities and Complexity: Understanding Cities With Cellular Automata, Agent-Based Models, and Fractals (MIT Press, Cambridge, MA, 2005).
   Google Scholar
• J.H. Miller and S. Page, Complex Adaptive Systems: An Introduction to Computational Models of Social Life (Princeton University Press, Princeton, NJ, 2007).
   Google Scholar
• C.-K. Cheng, L.B. Kier, and P.G. Seybold, CASim Version 1.0 (Center for the Study of Biological Complexity, Virginia Commonwealth University, Richmond, VA, 2005).
   Google Scholar
• G.C. Shields and P.G. Seybold, Computational Approaches for the Prediction of pK_a Values (CRC Press, Boca Raton, FL, 2014).
   Google Scholar
• G.M. McCann, C.M. McDonnell, L. Magris, and R.A.M. O'Ferrall, J. Chem. Soc. Perkin Trans. 2(4), 784–795 (2002) doi:10.1039/b109242c.
   Google Scholar
• B. Freiermuth, B. Hellrung, S. Peterli, M.F. Schultz, D. Wintgens, and J. Wirz, Helv. Chim. Acta. 84(12), 3796–3809.(2001). doi:10.1002/1522-2675(20011219)84:12<3796::AID-HLCA3796>3.0.CO;2-T.
   Web of Science ®Google Scholar