Molecular Recognition and Self-Regulation

  • Kazuo Kitaura


The phenomena associated with molecular recognition and self-regulation are found in both biological and chemical molecular systems. At an early stage in the catalytic reaction of an enzyme in vivo, the enzyme recognizes a substrate and forms a substrate-enzyme complex. Self-regulation of the enzyme occurs at the substrate-binding site to identify the shape and positions of functional groups of substrate. Chemical molecular systems called host-guest complexes also have molecular recognition and self-regulation properties.


Molecular Recognition Occupied Orbital Water Dimer Exchange Repulsion Model Wavefunction 


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  1. 1.
    Kaplan I (1987) Theory of intermolecular interactions. Elsevier, AmsterdamGoogle Scholar
  2. 2.
    Jeziorski B, Moszynski R, Szalewicz K (1994) Perturbation theory approach to intermolecular potential energy surfaces of van der Waals complexes. Chem Rev 94:1887–1930CrossRefGoogle Scholar
  3. 3.
    Morokuma K, Kitaura K (1980) Variational approach (SCF ab initio calculations) to the study of molecular interactions: The origin of molecular interactions. In: Ratajczak H, Orville-Thomas WJ (eds) Molecular interactions. Wiley, ChichesterGoogle Scholar
  4. 4.
    Saebo S, Tong W, Pulay P (1993) Efficient elimination of basis set superposition errors by the local correlation method: Accurate ab initio studies of the water dimer. J Chem Phys 98:2170–2175CrossRefGoogle Scholar
  5. 5.
    Boys SF, Bernardi F (1970) The calculation of small molecular interactions by the difference of separate total energies. Some procedures with reduced errors. Mol Phys 19:553–566CrossRefGoogle Scholar
  6. 6.
    Alagona G, Ghio C, Cammi R, Tomasi J (1988) A reappraisal of the hydrogen-bonding interaction obtained by combining energy decomposition analyses and counterpoise corrections. In: Marina J (ed.) Molecules in physics, chemistry, and biology, vol 2. Kluwer, LondonGoogle Scholar
  7. 7.
    van Duijneveldt FB, van Duijneveldt-van de Rijdt GCM, van Lenthe JH (1994) State of the art in counterpoise theory. Chem Rev 94:1873–1885CrossRefGoogle Scholar
  8. 8.
    Kitaura K, Morokuma K (1976) A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation. Int J Quantum Chem 10:325–340CrossRefGoogle Scholar
  9. 9.
    Fukui K (1966) An MO-theoretical illustration for the principle of stereoselection. Bull Chem Soc JPN 39:498–503CrossRefGoogle Scholar
  10. 10.
    Hoffmann R, Woodward RB (1968) The conservation of orbital symmetry. Acc Chem Res 1:17–22.CrossRefGoogle Scholar
  11. 11.
    Politzer P, Truhlar DG (eds) (1981) Chemical applications of atomic and molecular electrostatic potentials. Plenum, New YorkGoogle Scholar
  12. 12.
    Morokuma K (1977) Why do molecules interact? The origin of electron donor-acceptor interaction, hydrogen bonding and proton affinity. Acc Chem Res 10:294–300CrossRefGoogle Scholar
  13. 13.
    Allen MP, Tildesley DJ (1987) Computer simulation of liquids. Oxford University Press, New YorkGoogle Scholar

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© Springer-Verlag Tokyo 1998

Authors and Affiliations

  • Kazuo Kitaura

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