New Paths in the Molecular Orbital Approach to Solvation of Biological Molecules

This review is devoted to the presentation of recent developments in a field of theoretical molecular biophysics which seem to open large possibilities for progress in a hitherto relatively unexplored although very important direction. It is concerned with the establishment of a new methodology in the molecular orbital approach to the problem of the solvation of biological molecules. The methodology is still in an initial stage, susceptible of many refinements and its practical applications may also be considered as being in their beginnings. Nevertheless the successes obtained so far and the interest which they aroused in a number of laboratories incite us to present already now the general principles and the available results so as to offer a possibility of evaluating the advantages, present-day limitations and future potentialities of the procedure, which could then be explored by all those interested. This review may thus be said to be to a large extent oriented towards the future, with the acknowledged aim of producing an acceleration and widening of researches in this field. Possible progress in this respect is interesting from a double point of view.

[1]  A. Pullman,et al.  Ab initio studies of hydrogen bonding between peptide units. IV. The mutual orientations of the peptide planes , 1972 .

[2]  B. Pullman,et al.  Molecular orbital study of the conformation of histamine: the isolated molecule and solvent effect. , 1974, Molecular pharmacology.

[3]  B. Pullman.  Conformational Studies in Quantum Biochemistry , 1974 .

[4]  J. Malrieu,et al.  Localized bond orbitals and the correlation problem , 1969 .

[5]  G. Falkenberg,et al.  Molecular characteristics of biogenic monoamines and their analogs , 1973, Quarterly Reviews of Biophysics.

[6]  J. Leeder,et al.  24—STOICHIOMETRIC ANALYSIS OF THE WOOL-WATER ISOTHERM , 1968 .

[7]  R. R. Ison,et al.  Solution conformations of histamine and some related derivatives. , 1973, Journal of medicinal chemistry.

[8]  Clemens C. J. Roothaan,et al.  New Developments in Molecular Orbital Theory , 1951 .

[9]  M. M. Breuer,et al.  The hydration of synthetic polypeptides , 1971 .

[10]  B. Pullman,et al.  Molecular and Quantum Pharmacology , 1974 .

[11]  T. Ashida,et al.  The structure of o-bromocarbobenzoxy-glycyl-l-prolyl-l-leucyl-glycyl-l-proline ethyl acetate monohydrate: a substrate of the enzyme, collagenase , 1971 .

[12]  M. Perricaudet,et al.  An abinitio quantum-mechanical investigation on the rotational isomerism in amides and esters. , 2009, International journal of peptide and protein research.

[13]  G. Diercksen.  SCF-MO-LCGO studies on hydrogen bonding. The water dimer , 1971 .

[14]  D. H. Templeton,et al.  The Crystal Structure of Ammonia Monohydrate , 1959 .

[15]  G. Fraenkel,et al.  Solvation of Anilinium Salts , 1966 .

[16]  E. Clementi,et al.  Study of the structure of molecular complexes. IV. The Hartree‐Fock potential for the water dimer and its application to the liquid state , 1973 .

[17]  Jacopo Tomasi,et al.  Theoretical investigations on the solvation process , 1971 .

[18]  I. Kuntz,et al.  Hydration of proteins and polypeptides. , 1974, Advances in protein chemistry.

[19]  M. Dreyfus,et al.  A non-empirical study of the hydrogen bond between peptide units , 1970 .

[20]  G. Alagona,et al.  Quantum mechanical studies of environmental effects on biomolecules , 1974 .

[21]  A. Pullman,et al.  Quantum mechanical studies of environmental effects on biomolecules , 1979 .

[22]  G. G. Hall,et al.  A model for the ab initio calculation of some solvent effects , 1974 .

[23]  B Pullman,et al.  Molecular orbital calculations on the conformation of amino acid residues of proteins. , 1974, Advances in protein chemistry.

[24]  C. Bugg,et al.  Calcium-binding to α-amino acids: crystal structure of calcium l-glutamate trihydrate , 1974 .

[25]  G. Roberts,et al.  The conformation of 5‐hydroxytryptamine in solution , 1972, The Journal of pharmacy and pharmacology.

[26]  An ab initio study of the hydration of alkylammonium groups , 1973 .

[27]  C. Bugg,et al.  The crystal and molecular structure of serotonin picrate monohydrate , 1972 .

[28]  Jules W. Moskowitz,et al.  Water Molecule Interactions , 1970 .

[29]  J. Pople,et al.  Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules , 1971 .

[30]  H. F. Fisher,et al.  Detection of polar side-chain hydration in polypeptides by near-infrared spectroscopy. , 1972, Biopolymers.

[31]  R. Gopal,et al.  Variation of partial molar volume of some tetra-alkylammonium iodides with temperature in aqueous solutions , 1968 .

[32]  D. F. Evans,et al.  The Effect of Solvent Structure on the Mobility of Symmetrical Ions in Aqueous Solution , 1966 .

[33]  G. W. Schnuelle,et al.  Theoretical Studies of Solvent Effects on the Conformational Stability of Cholinergic Molecules , 1974 .

[34]  P. Bothorel,et al.  Conformational analysis of dipeptides in aqueous solution. II. Molecular structure of glycine and alanine dipeptides by depolarized rayleigh scattering and laser Raman spectroscopy , 1973, Biopolymers.

[35]  P. Claverie,et al.  Localized bond orbitals and the correlation problem , 1969 .

[36]  I. Karle,et al.  The crystal and molecular structure of the serotonin-creatinine sulphate complex. , 1965, Acta crystallographica.

[37]  W. Wen,et al.  Thermodynamics of hydrocarbon gases in aqueous tetraalkylammonium salt solutions , 1970 .

[38]  A. Pullman,et al.  Quantum‐mechanical studies of environmental effects on biomolecules II. Hydration sites in purines and pyrimidines , 1973, FEBS letters.

[39]  L. Kier.  Molecular Orbital Theory In Drug Research , 1971 .

[40]  O. Sǐnanoğlu.  Three Types of Potential Needed in Predicting Conformations of Molecules in Solution and their Use , 1974 .

[41]  A. Paiva,et al.  Ionization of histamine, N-acetylhistamine, and their iodinated derivatives. , 1970, Journal of medicinal chemistry.

[42]  Peter A. Kollman,et al.  Theory of the hydrogen bond , 1972 .

[43]  G. Roberts,et al.  The conformation of catecholamines and related compounds in solution. , 1973, Molecular pharmacology.

[44]  E. F. Mellon,et al.  Water absorption of proteins; contribution of the peptide group. , 1948, Journal of the American Chemical Society.

[45]  Irwin D. Kuntz,et al.  Hydration of macromolecules. III. Hydration of polypeptides , 1971 .

[46]  Bernard Pullman,et al.  The World of Quantum Chemistry , 1974 .

[47]  B. Pullman,et al.  Molecular orbital studies on the conformation of hallucinogenic indolealkylamines and related compounds. The isolated molecules and the solvent effect. , 1974, Journal of medicinal chemistry.

[48]  J. Pople,et al.  Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals , 1969 .

[49]  M. M. Breuer.  Binding of Phenols by Hair. I , 1964 .