Molecular code

Ackers, G. (1998), Deciphering the molecular code of hemoglobin allostery , in Di Cera (Ed ), Advances in Protein Chemistry, Vol. 51, Linkage Thermodynamics of Macromolecular Interactions, Academic Press, San Diego, CA, pp. 185-253... 

Ranscht B. Cadherins molecular codes for axon guidance and synapse formation. Int J Dev Neurosci 2000 18[7] 643— 651. 

The experience gained in these studies has been invaluable for the development of the BERTHA molecular code much of the material of the present article was first presented in [29] and [30], together with applications to the study of magnetic and hyperfine interactions in atoms and small molecules, NMR shielding constants for H2O and NH3, and P-odd interactions in chiral molecules such as CHBrClF. A detailed study of the water molecule [31] examined the convergence of the DHF and DHFB calculations with a series of uncontracted correlation consistent basis sets due... 

DNA is purely a molecular code The molecule itself executes no function. A specific section of a DNA molecule, known as a gene, is used only as a blueprint... 

An alternative to the idea that synaptic potentiation and depression provide the chemical basis for learning is molecular coding. Thus, it was reported... 

Jacquin-Joly E., Bohbot J., Francois M. C., Cain A. H. and Nagnan-Le Meillour P. (2000) Characterization of the general odorant-binding protein 2 in the molecular coding of odorants in Mamestra brassicae. Eur. J. Biochem. 267, 6708-6714. 

Ackers GK, Doyle ML, Myers D, Daugherty MA. Molecular code for cooperativity in hemoglobin. Science 1992 255 54-63. 

Goldbeck RA, Esquerra RM, Holt JM, Ackers GK, Kliger DS. The molecular code for hemoglobin allostery revealed by linking the thermodynamics and kinetics of quaternary structural change. 1. Microstate linear free energy relations. Biochemistry 2004 43 12048-12064. 

Ackers GK. Deciphering the molecular code of hemoglobin coopera-... 

GK. Ackers. 1998. Deciphering the molecular code of hemoglobin allostery At/v. Protein Chem. 51 185-253. (PubMed)... 

Arranging in increasing order the A awes indices, a new molecular vector descriptor, called the ordered walk count molecular code, is obtained ... 

Randic, M. (1984b). On Molecular Identification Numbers. J.Chem.Inf.Comput.Sci, 24,164-175. Randic, M. (1986a). Compact Molecular Codes. J.Chem.Inf.Comput.ScL, 26,136-148. 

The numerical (ls-6p) Kohn-Sham orbitals of the neutral Au atom are chosen together with 6d orbitals of the Au ion as the basis set. The binding energy of the Au2 is calculated as a difference of total energies of the Au2 molecule and two Au atoms in their ground states. The atomic total energies are calculated by the molecular code in order to increase the numerical accuracy. 

At the moment of writing very few implementations of the theory of molecular properties at the 4-component relativistic molecular level, beyond expectation values at the closed-shell Hartree-Fock level, have been reported. The first implementation of the linear response function at the RPA level in a molecular code appears to be to MO-based module reported by Visscher et al. [97]. Quiney and co-workers [98] have reported the calculation of second-order properties at the uncoupled Hartree-Fock level (see section 5.3 for terminology). Saue and Jensen [99] have reported an AO-driven implementation of the linear response function at the RPA level and this work has been extended to quadratic response functions by Norman and Jensen [100]. Linear response functions at the DFT/LDA-level have been reported by Saue and Helgaker [101]. In this section we will review the calculation of linear and quadratic response functions at the closed-shell 4-component relativistic Hartree-Fock level. We will follow the approach of Saue and Jensen [99] where the reader is referred for further details. 

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