What can quantum chemistry contribute to biology?

Hall, G. G.

doi:10.1002/qua.560160108

Int J of Quantum Chemistry

1979

DOI: 10.1002/qua.560160108

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What can quantum chemistry contribute to biology?

G. G. Hall

Abstract: The transition from quantum chemistry to quantum biology is discussed, and the contributions that quantum biology can make to the study of biological structure and process are outlined. The need for extensions to the theory to deal with larger systems, to include solvent effects and to account for specificity, are emphasized.

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Cited by 2 publications

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“…We have used the generalized molecular orbital (GMO) approach in this study. 2 The GMO method consists of a multiconfiguration self-consistent-field calculation followed be a configuration interaction (Cl) calculation. All of the orbitals are kept doubly occupied except for those involved in the triple bond.…”

mentioning

confidence: 99%

Bond energy and conformation of the molybdenum-to-molybdenum triple bond

Hall¹

1980

J. Am. Chem. Soc.

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mentioning

confidence: 99%

Bond energy and conformation of the molybdenum-to-molybdenum triple bond

Hall¹

1980

J. Am. Chem. Soc.

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Accessing molecular memoryvia a disulfide switch

et al. 2009

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Herein we describe the results of a combined theoretical and spectroscopic investigation into the design of a simple molecular system intended to act as a memory storage bank. The main operating principle revolves around the two-electron reduction of an aryl disulfide bond. Addition of the first electron leads to elongation of the S-S bond but it breaks only if there is accompanying protonation. Adding a second electron causes S-S bond cleavage, with or without protonation. The structural changes have been assessed by way of quantum chemical calculations and molecular dynamics simulations. Electrochemical studies show that the two-electron reduced product can be re-oxidised at mildly anodic potentials and the cycle can be repeated many times. Both theory and experiment point towards pronounced potential inversion whereby the second reduction potential lies at a significantly more positive potential than that for the first step. Computer simulations of the cyclic voltammograms give rise to numerical values for the reduction potentials that are in quite good agreement with the computed values and also allow determination of the electrochemical rate constants and transfer coefficients. Accurate simulation of the experimental data can be realised only if one proton accompanies the second reduction step. The possibility to design an effective molecular-scale memory device around this system is discussed briefly.

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What can quantum chemistry contribute to biology?

Cited by 2 publications

References 12 publications

Bond energy and conformation of the molybdenum-to-molybdenum triple bond

Bond energy and conformation of the molybdenum-to-molybdenum triple bond

Accessing molecular memoryvia a disulfide switch

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