Quantum Biochemistry

From Quantum Chemistry to Quantum Biochemistry, Alberte Pullman and Bernard Pullman, in Albert Szent-Gyoergyi and Modem Biochemistry, edited by Rene Wurmser. Paris Institute of Biology, Physics, Chemistry, 1962,... 

Pullman B, Pullman A. Quantum biochemistry. New York Interscience Publishers, Wiley, 1963. 

B. Pullman and A. Pullman, Quantum Biochemistry, Wiley-Interscience, New York, 1963. 

In the end, what is unique about computational methods is their ability to describe transition states and intermediates. This is why the calculation of reaction mechanisms has achieved such a prominent position in quantum biochemistry. We will therefore spend a considerable amount of time to describe when improved active-site geometries can be expected to give important beneficial effects on reaction energies. In addition, we will try to describe how the non-bonded interactions between active site and surrounding protein affect relative energies. 

Equation 4.9 has been extensively applied to study the mechanisms of electrophilic (e.g., protonation) reactions, drug-nucleic acid interactions, receptor-site selectivities of pain blockers as well as various other kinds of biological activities of molecules in relation to their structure. Indeed, the ESP has been hailed as the most significant discovery in quantum biochemistry in the last three decades. The ESP also occurs in density-based theories of electronic structure and dynamics of atoms, molecules, and solids. Note, however, that Equation 4.9 appears to imply that p(r) of the system remains unchanged due to the approach of a unit positive charge in this sense, the interaction energy calculated from V(r) is correct only to first order in perturbation theory. However, this is not a serious limitation since using the correct p(r) in Equation 4.9 will improve the results. 

As mentioned before, the ESP has been a quantity of great significance in quantum biochemistry. Using Poisson s equation of classical electrostatics, as applied to an atom, one can write... 

Quantum Biochemistry, Electronic Structures in (Fernan-dez-Alonso). ... 

PuUman, A. Quantum Biochemistry at the All- or Quasi-All-Electrons LeveL 31, 45-103 (1972). 

Electronic Structures in Quantum Biochemistry (Fernandez-Alonso). 7 3... 

The ground-state wave function of cytosine has been calculated by practically all the semiempirical as well as nonempirical methods. Here, we shall discuss the application of these methods to interpret the experimental quantities that can. be calculated from the molecular orbitals of cytosines and are related to the distribution of electron densities in the molecules. The simplest v-HMO method yielded a great mass of useful information concerning the structure and the properties of biological molecules including cytosines. The reader is referred to the book1 Quantum Biochemistry for the application of this method to interpret the physicochemical properties of biomolecules. Here we will restrict our attention to the results of the v-SCF MO and the all-valence or all-electron treatments of cytosines. 

Pullman, B., and Pullman, A., Quantum Biochemistry. Wiley, 1963, New York. 

Alberte and Bernard Pullman kept exploring the electronic structures of molecular systems and are the founders of quantum biochemistry in France. Cf. M. Blondel-Megrelis, Theoretical Chemistry in France. 

I. B. Golovanov, A. K. Piskunov, and N. M. Sergeev, Elementary Introduction to Quantum Biochemistry, Nauka, Moscow, 1969. 

Janos Ladik, Quantum Biochemistry for Chemists and Biologists, Ferdinand Enke, Stuttgart, 1972. 

Zeno Simon, Quantum Biochemistry and Specific Interactions, Ed., Stiintifica, Bucharest, 1973. 

Fernandez-Alonso, J. I. Electronic structures in Quantum Biochemistry. Advances in Chemical Physics, vol. 7, edited by J. Duchesne. New York Interscience Publishers 1964. 

Pullman, B., and A. Pullman Quantum Biochemistry. New York Interscience Publishers 1963. 

In the volumes to come, special attention will be devoted to the following subjects the quantum theory of closed states, particularly the electronic structure of atoms, molecules, and crystals the quantum theory of scattering states, dealing also with the theory of chemical reactions the quantum theory of time-dependent phenomena, including the problem of electron transfer and radiation theory molecular dynamics statistical mechanics and general quantum statistics condensed matter theory in general quantum biochemistry and quantum pharmacology the theory of numerical analysis and computational techniques. 

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