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1

Computer programming for nucleic acid studies II. Total chemical shifts calculation of all protons of double-stranded helices

C Giessner-Prettre, F Ribas Prado, B Pullman, Lou-sing Kan, James R Kast, P.O.P Ts'o

Journal:

Computer Programs in Biomedicine

Year:

1981

Language:

english

File:

PDF, 1.15 MB

english, 1981

2

Theoretical study on the proton chemical shifts of hydrogen bonded nucleic acid bases

Giessner-Prettre, Claude, Pullman, Bernard, Caillet, Jacqueline

Journal:

Nucleic Acids Research

Year:

1977

Language:

english

File:

PDF, 622 KB

english, 1977

3

Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF

Jean-Philip Piquemal, Ben Williams-Hubbard, Natalie Fey, Robert J. Deeth, Nohad Gresh, Claude Giessner-Prettre

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 143 KB

english, 2003

4

Intermolecular nuclear shielding values for protons of purines and flavins

Claude Giessner-Prettre, Bernard Pullman

Journal:

Journal of Theoretical Biology

Year:

1970

Language:

english

File:

PDF, 419 KB

english, 1970

5

Modeling of Copper(II) Complexes with the SIBFA Polarizable Molecular Mechanics Procedure. Application to a New Class of HIV-1 Protease Inhibitors

Ledecq, Marie, Lebon, Florence, Durant, François, Giessner-Prettre, Claude, Marquez, Antonio, Gresh, Nohad

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 328 KB

english, 2003

6

Modeling Copper(I) Complexes: SIBFA Molecular Mechanics versus ab Initio Energetics and Geometrical Arrangements

Gresh, N., Policar, C., Giessner-Prettre, C.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 304 KB

english, 2002

7

Parallel ab initio and molecular mechanics investigation of polycoordinated Zn(II) complexes with model hard and soft ligands: Variations of binding energy and of its components with number and charges of ligands

Gilles Tiraboschi, Nohad Gresh, Claude Giessner-Prettre, Lee G. Pedersen, David W. Deerfield

Journal:

Journal of Computational Chemistry

Year:

2000

Language:

english

File:

PDF, 444 KB

english, 2000

8

Caractéristiques géométriques de la séquence HαCαNH de l'isoquinuclidone-3 examinée dans différents etats physiques influence sur la constante de couplage vicinal J

A. Aubry, C. Giessner-Prettre, M. T. Cung, M. Marraud, J. Neel

Journal:

Year:

1974

File:

PDF, 632 KB

1974

9

Ring-current effects in the nmr of nucleic acids: A graphical approach

Claude Giessner-Prettre, Bernard Pullman, Philip N. Borer, Lou-Sing Kan, Paul O. P. Ts'O

Journal:

Year:

1976

Language:

english

File:

PDF, 470 KB

english, 1976

10

Contributions of the PO ester and CO torsion angles of the phosphate group to 31P-nuclear magnetic shielding constant in nucleic acids: Theoretical and experimental study of model compounds

Claude Giessner-Prettre, Bernard Pullman, Fernando Ribas Parado, Doris M. Cheng, Virginia Iuorno, Paul O. P. Ts'O

Journal:

Year:

1984

Language:

english

File:

PDF, 685 KB

english, 1984

11

A molecular mechanics/continuum reaction field investigation of the interactions between polar amino acid side chains in water and organic solvents

J Langlet, N Gresh, C Giessner-Prettre

Journal:

Year:

1995

Language:

english

File:

PDF, 1.22 MB

english, 1995

12

A Theoretical Investigation of Enantioselectivity: Michael Reaction of Secondary Enamines with Enones

Alain Sevin, Daniel Masure, Claude Giessner-Prettre, Michel Pfau

Journal:

Helvetica Chimica Acta

Year:

1990

Language:

english

File:

PDF, 1.42 MB

english, 1990

13

Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF

Jean-Philip Piquemal, Ben Williams-Hubbard, Natalie Fey, Robert J. Deeth, Nohad Gresh, Claude Giessner-Prettre

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 41 KB

english, 2004

14

A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution

Jean-Philip Piquemal, Antonio Marquez, Olivier Parisel, Claude Giessner–Prettre

Journal:

Journal of Computational Chemistry

Year:

2005

Language:

english

File:

PDF, 185 KB

english, 2005

15

Non-empirical calculations of the nuclear magnetic resonance spectra of imidazole and hydrated imidazole

F. Ribas Prado, C. Giessner-Prettre, B. Pullman

Journal:

Magnetic Resonance in Chemistry

Year:

1981

Language:

english

File:

PDF, 917 KB

english, 1981

16

Cation binding to “crown” ethers: An ab initio model study

A. Pullman, C. Giessner-Prettre, Yu.V. Kruglyak

Journal:

Chemical Physics Letters

Year:

1975

Language:

english

File:

PDF, 524 KB

english, 1975

17

Ab initio calculations of the magnetic shielding tensors of the 1H and 13C nuclei of the formate ion

C. Giessner-Prettre, A. Pullman

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 363 KB

english, 1981

18

Investigation of the counterpoise contribution to the variation of nuclear magnetic shielding constants with intermolecular interaction

S. Ferchiou, C. Giessner-Prettre

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 374 KB

english, 1983

19

The nuclear magnetic shielding constants of formamide: the contribution of the non-tightly bound water molecules of the “first hydration shell”

C. Giessner-Prettre, A. Pullman

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 254 KB

english, 1985

20

The electroaffinity of O2 by DFT and coupled MCSCF/peturbation approaches. A computational experiment

O. Parisel, Y. Ellinger, C. Giessner-Prettre

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 615 KB

english, 1996

21

A molecular-orbital study of the ortho-benzylic long-range proton-proton coupling constants 4JHH in biological phenethylamines

Claude Giessner-Prettre, Bernard Pullman

Journal:

Journal of Magnetic Resonance (1969)

Year:

1969

Language:

english

File:

PDF, 307 KB

english, 1969

22

Nuclear magnetic resonance spectroscopy applied to Li+ complexation by small ligands: An ab initio and experimental study of 7Li chemical shifts

F.Ribas Prado, C Giessner-Prettre, J.-P Daudey, A Pullman, J.F Hinton, G Young, D Harpool

Journal:

Journal of Magnetic Resonance (1969)

Year:

1969

Language:

english

File:

PDF, 703 KB

english, 1969

23

Principal values and principal directions of magnetic shielding tensors in conjugated molecules. Ab initio quantum mechanical calculations

F Ribas Prado, C Giessner-Prettre

Journal:

Journal of Magnetic Resonance (1969)

Year:

1969

Language:

english

File:

PDF, 1.22 MB

english, 1969

24

Nonempirical quantum mechanical calculations of three contributions to the variation of nuclear magnetic shielding constants with intermolecular interactions. I. Method and applications to water and methane

C Giessner-Prettre, S Ferchiou

Journal:

Journal of Magnetic Resonance (1969)

Year:

1969

Language:

english

File:

PDF, 767 KB

english, 1969

25

Nonempirical quantum-mechanical calculations of contributions of intermolecular interactions to nuclear magnetic shielding constants. II. applications to conjugated molecules

S Ferchiou, C Giessner-Prettre

Journal:

Journal of Magnetic Resonance (1969)

Year:

1969

Language:

english

File:

PDF, 644 KB

english, 1969

26

Semiempirical calculations of the dispersion contribution to the proton chemical shift

Claude Giessner-Prettre, Nohad Gresh, Jacques Maddaluno

Journal:

Journal of Magnetic Resonance (1969)

Year:

1969

Language:

english

File:

PDF, 367 KB

english, 1969

27

Experimental and quantum-chemical studies of the dipole moments of quinoline and indole

H. Weiler-Feilchenfeld, A. Pullman, H. Berthod, C. Giessner-Prettre

Journal:

Journal of Molecular Structure

Year:

1970

Language:

english

File:

PDF, 606 KB

english, 1970

28

Experimental and theoretical determination of the conformation of malic acid free radical

F. Leterrier, J. Capette, J. Langlet, C. Giessner-Prettre, H. Berthod

Journal:

Journal of Molecular Structure

Year:

1971

Language:

english

File:

PDF, 1.09 MB

english, 1971

29

Theoretical study of the proton magnetic resonance spectra of 11-cis-retinal in relation to the conformation of the molecule

J. Langlet, C. Giessner-Prettre

Journal:

Journal of Molecular Structure

Year:

1972

Language:

english

File:

PDF, 773 KB

english, 1972

30

Regions of negative values of intermolecular nuclear shielding for protons of purines

C. Giessner-Prettre, B. Pullman

Journal:

Journal of Theoretical Biology

Year:

1970

Language:

english

File:

PDF, 108 KB

english, 1970

31

Intermolecular nuclear shielding due to the aromatic amino acids of proteins and to porphyrins

Claude Giessner-Prettre, Pullman Bernard

Journal:

Journal of Theoretical Biology

Year:

1971

Language:

english

File:

PDF, 447 KB

english, 1971

32

Molecular orbital calculations of the proton-proton coupling constants in nucleosides

Claude Giessner-Prettre, Bernard Pullman

Journal:

Journal of Theoretical Biology

Year:

1973

Language:

english

File:

PDF, 956 KB

english, 1973

33

On the conformational dependence of the proton chemical shifts in nucleosides and nucleotides. II. Proton shifts in the ribose ring of purine nucleosides as a function of the torsion angle about the glycosyl bond

Claude Giessner-Prettre, Bernard Pullman

Journal:

Journal of Theoretical Biology

Year:

1977

Language:

english

File:

PDF, 599 KB

english, 1977

34

On the conformational dependence of the proton chemical shifts in nucleosides and nucleotides. I. Proton shifts in the ribose ring of pyrimidine nucleosides as a function of the torsion angle about the glycosyl bond

Claude Giessner-Prettre, Bernard Pullman

Journal:

Journal of Theoretical Biology

Year:

1977

Language:

english

File:

PDF, 894 KB

english, 1977

35

An Ab Initio reinvestigation of PC and PH coupling constants in phosphates

C. Giessner-Prettre, B. Pullman

Journal:

Journal of Theoretical Biology

Year:

1978

Language:

english

File:

PDF, 326 KB

english, 1978

36

A quantum mechanical study on carbocation formation energy in (poly)ethylenic compounds

Claude Giessner-Prettre, Jacques Maddaluno, Jean-Erik Ancel, Hugues Bienaymé, Pierre Duhamel, Lucette Duhamel

Journal:

Tetrahedron Letters

Year:

1994

Language:

english

File:

PDF, 290 KB

english, 1994

37

Theory assisted interpretation of copper phthalocyanine core levels XPS spectra

S. Carniato, G. Dufour, F. Rochet, H. Roulet, P. Chaquin, C. Giessner-Prettre

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1994

Language:

english

File:

PDF, 1.52 MB

english, 1994

38

Solvent effects on the mixed aggregates of chiral 3-aminopyrrolidine lithium amides and alkyllithiums

Yi Yuan, Stéphanie Desjardins, Anne Harrison-Marchand, Hassan Oulyadi, Catherine Fressigné, Claude Giessner-Prettre, Jacques Maddaluno

Journal:

Year:

2005

Language:

english

File:

PDF, 476 KB

english, 2005

39

Ab initio theoretical study of 3-aminopyrrolidines lithium amides as chiral ligands for butyllithium

Catherine Fressigné, Aline Corruble, Jean-Yves Valnot, Jacques Maddaluno, Claude Giessner-Prettre

Journal:

Journal of Organometallic Chemistry

Year:

1997

Language:

english

File:

PDF, 1006 KB

english, 1997

40

Quantum mechanical calculations of P-C and P-H spin-spin coupling constants in model compounds and in nucleotides

Claude Giessner-Prettre, Bernard Pullman

Journal:

Journal of Theoretical Biology

Year:

1974

Language:

english

File:

PDF, 1016 KB

english, 1974

41

Theoretical study of the geometrical arrangement of GT and GA wobble pairs in two short duplexes. Proton NMR chemical shifts and interaction energy calculations

C. Giessner-Prettre, J. Langlet, F. Caron

Journal:

Journal of Theoretical Biology

Year:

1984

Language:

english

File:

PDF, 1.09 MB

english, 1984

42

On the nature of the electronic interaction between conjugated nucleophiles and electrophiles

Alain Sevin, Claude Giessner-Prettre

Journal:

Year:

1994

Language:

english

File:

PDF, 1006 KB

english, 1994

43

Theoretical study of the electronic properties of biological purines and pyrimidines. II. The effect of configuration mixing

Hélène Berthod, Claude Giessner-Prettre, Alberte Pullman

Journal:

International Journal of Quantum Chemistry

Year:

1967

Language:

english

File:

PDF, 654 KB

english, 1967

44

Molecular orbital calculations of the long-range proton-proton coupling constants in purine and pyrimidine nucleosides

C. Giessner-Prettre, B. Pullman

Journal:

International Journal of Quantum Chemistry

Year:

1973

Language:

english

File:

PDF, 492 KB

english, 1973

45

Ab initio quantum-mechanical calculations of the variation of the magnetic shielding constant of hydrogen and carbon 13 nuclei of the dimethylphosphate anion as a function of molecular conformation: A model study for nucleic acid constituents

F. Ribas Prado, C. Giessner-Prettre, B. Pullman

Journal:

International Journal of Quantum Chemistry

Year:

1979

Language:

english

File:

PDF, 558 KB

english, 1979

46

Purine–water interactions in base stacking

J. Langlet, C. Giessner-Prettre, B. Pullman, P. Claverie, D. Piazzola

Journal:

International Journal of Quantum Chemistry

Year:

1980

Language:

english

File:

PDF, 952 KB

english, 1980

47

Configuration mixing involving σ and π orbitals

C. Giessner-Prettre, A. Pullman

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1971

Language:

english

File:

PDF, 396 KB

english, 1971

48

Sur les rôles respectifs des électronsσetπdans les propriétés des dérivés halogénés des molécules conjuguées. Application

H. Berthod, Cl. Giessner-Prettre, A. Pullman

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1967

File:

PDF, 598 KB

1967

49

Configuration mixing involving σ and π orbitals

Claude Giessner-Prettre, Alberte Pullman

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1970

Language:

english

File:

PDF, 560 KB

english, 1970

50

Theoretical study of the electronic properties of the purine and pyrimidine components of the nucleic acids

Hélène Berthod, Claude Giessner-Prettre, Alberte Pullman

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1966

Language:

english

File:

PDF, 1.04 MB

english, 1966