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La ricerca find articoli where authors phrase all words ' Gresh, N' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 32 riferimenti
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    1. Krauss, M; Gilson, HSR; Gresh, N
      Structure of the first-shell active site in metallolactamase: Effect of water ligands

      JOURNAL OF PHYSICAL CHEMISTRY B
    2. Tiraboschi, G; Fournie-Zaluski, MC; Roques, BP; Gresh, N
      Intramolecular chelation of Zn2+ by alpha- and beta-mercaptocarboxamides. A parallel ab initio and polarizable molecular mechanics investigation. assessment of the role of multipole transferability

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    3. Guo, H; Gresh, N; Roques, BP; Salahub, DR
      Many-body effects in systems of peptide hydrogen-bonded networks and theircontributions to ligand binding: A comparison of the performances of DFT and polarizable molecular mechanics

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. Tiraboschi, G; Gresh, N; Giessner-Prettre, C; Pedersen, LG; Deerfield, DW
      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

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    5. Rogalewicz, F; Ohanessian, G; Gresh, N
      Interaction of neutral and zwitterionic glycine with Zn2+ in gas phase: Abinitio and SIBFA molecular mechanics calculations

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    6. Gresh, N; Sponer, J
      Complexes of pentahydrated Zn2+ with guanine, adenine, and the guanine-cytosine and adenine-thymine base pairs. Structures and energies characterizedby polarizable molecular mechanics and ab initio calculations

      JOURNAL OF PHYSICAL CHEMISTRY B
    7. Gresh, N; Perree-Fauvet, M
      Major versus minor groove DNA binding of a bisarginylporphyrin hybrid molecule: A molecular mechanics investigation

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    8. Tiraboschi, G; Roques, BP; Gresh, N
      Joint quantum chemical and polarizable molecular mechanics investigation of formate complexes with penta- and hexahydrated Zn2+: Comparison between energetics of model bidentate, monodentate, and through-water Zn2+ binding modes and evaluation of nonadditivity effects

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    9. Gresh, N; Parisel, O; Giessner-Prettre, C
      Electronic distribution influence on molecular mechanics results

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    10. Druillennec, S; Dong, CZ; Escaich, S; Gresh, N; Bousseau, A; Roques, BP; Fournie-Zaluski, MC
      A mimic of HIV-1 nucleocapsid protein impairs reverse transcription and displays antiviral activity

      PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
    11. Liu, WQ; Vidal, M; Gresh, N; Rogues, BP; Garbay, C
      Small peptides containing phosphotyrosine and adjacent alpha Me-phosphotyrosine or its mimetics as highly potent inhibitors of Grb2 SH2 domain

      JOURNAL OF MEDICINAL CHEMISTRY
    12. Gresh, N; Guo, H; Salahub, DR; Roques, BP; Kafafi, SA
      Critical role of anisotropy for the dimerization energies of two protein-protein recognition motifs: cis-N-methylacetamide versus a beta-sheet conformer of alanine dipeptide. A joint ab initio, density functional theory, andmolecular mechanics investigation

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    13. MASELLA M; GRESH N; FLAMENT JP
      A THEORETICAL-STUDY OF NONADDITIVE EFFECTS IN 4 WATER TETRAMERS

      Journal of the Chemical Society. Faraday transactions (Print)
    14. GARMER DR; GRESH N; ROQUES BP
      MODELING OF INHIBITOR-METALLOENZYME INTERACTIONS AND SELECTIVITY USING MOLECULAR MECHANICS GROUNDED IN QUANTUM-CHEMISTRY

      Proteins
    15. GRESH N; TIRABOSCHI G; SALAHUB DR
      CONFORMATIONAL PROPERTIES OF A MODEL ALANYL DIPEPTIDE AND OF ALANINE-DERIVED OLIGOPEPTIDES - EFFECTS OF SOLVATION IN WATER AND IN ORGANIC-SOLVENTS - A COMBINED SIBFA CONTINUUM REACTION FIELD, AB-INITIO SELF-CONSISTENT-FIELD, AND DENSITY-FUNCTIONAL THEORY INVESTIGATION/

      Biopolymers
    16. MOHAMMADI S; PERREEFAUVET M; GRESH N; HILLAIRET K; TAILLANDIER E
      JOINT MOLECULAR MODELING AND SPECTROSCOPIC STUDIES OF DNA COMPLEXES OF A BIS(ARGINYL) CONJUGATE OF A TRICATIONIC PORPHYRIN DESIGNED TO TARGET THE MAJOR GROOVE

      Biochemistry
    17. GRESH N; GIESSNERPRETTRE C
      AB-INITIO STUDY OF CU+, AG+, ZN++, AND CD++ RELAXATION BY LIGANDS

      New journal of chemistry
    18. GRESH N
      MODEL, MULTIPLY HYDROGEN-BONDED WATER OLIGOMERS (N = 3-20) - HOW CLOSELY CAN A SEPARABLE, AB INITIO-GROUNDED MOLECULAR MECHANICS PROCEDURE REPRODUCE THE RESULTS OF SUPERMOLECULE QUANTUM-CHEMICAL COMPUTATIONS

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    19. GRESH N; ROQUES BP
      THERMOLYSIN-INHIBITOR BINDING - EFFECT OF THE HIS(231)-]ALA MUTATION ON THE RELATIVE AFFINITIES OF THIOLATE VERSUS PHOSPHORAMIDATE INHIBITORS - A MODEL THEORETICAL INVESTIGATION INCORPORATING A CONTINUUM REACTION FIELD HYDRATION MODEL

      Biopolymers
    20. GRESH N
      INTERMOLECULAR AND INTRAMOLECULAR INTERACTIONS - INCEPTION AND REFINEMENTS OF THE SIBFA, MOLECULAR MECHANICS (SMM) PROCEDURE, A SEPARABLE, POLARIZABLE METHODOLOGY GROUNDED ON AB-INITIO SCF MP2 COMPUTATIONS - EXAMPLES OF APPLICATIONS TO MOLECULAR RECOGNITION PROBLEMS/

      Journal de chimie physique et de physico-chimie biologique
    21. GRESH N
      CAN A POLYPROLINE-II HELICAL MOTIF BE USED IN THE CONTEXT OF SEQUENCE-SELECTIVE MAJOR GROOVE RECOGNITION OF B-DNA - A MOLECULAR MODELING INVESTIGATION

      Journal of biomolecular structure & dynamics
    22. GRESH N; GARMER DR
      COMPARATIVE BINDING ENERGETICS OF MG2- COMBINED AB-INITIO SCF SUPERMOLECULE AND MOLECULAR MECHANICS INVESTIGATION(, CA2+, ZN2+, AND CD2+ TOBIOLOGICALLY RELEVANT LIGANDS )

      Journal of computational chemistry
    23. GRESH N; STEVENS WJ; KRAUSS M
      MONO-LIGATED AND POLY-LIGATED COMPLEXES OF ZN2- AN AB-INITIO ANALYSISOF THE METAL-LIGAND INTERACTION ENERGY( )

      Journal of computational chemistry
    24. GRESH N
      ENERGETICS OF ZN2- A MOLECULAR MECHANICS INVESTIGATION GROUNDED ON AB-INITIO SELF-CONSISTENT-FIELD SUPERMOLECULAR COMPUTATIONS( BINDING TO A SERIES OF BIOLOGICALLY RELEVANT LIGANDS )

      Journal of computational chemistry
    25. PERREEFAUVET M; GRESH N
      MOLECULAR MODELING AND CHEMICAL SYNTHESIS OF A BISARGINYL DERIVATIVE OF A TRICATIONIC PORPHYRIN DESIGNED TO TARGET THE MAJOR GROOVE OF DNA

      Tetrahedron letters
    26. LANGLET J; GRESH N; GIESSNERPRETTRE C
      A MOLECULAR MECHANICS CONTINUUM REACTION FIELD INVESTIGATION OF THE INTERACTIONS BETWEEN POLAR AMINO-ACID SIDE-CHAINS IN WATER AND ORGANIC-SOLVENTS

      Biopolymers
    27. GRESH N; RENE B; HUI XW; BARSI MC; ROQUES BP; GARBAY C
      THEORETICAL DESIGN, CHEMICAL SYNTHESIS AND FOOTPRINTING ANALYSIS OF ANOVEL PEPTIDE DERIVATIVE OF THE INTERCALATOR 7-H PYRIDOCARBAZOLE TARGETED TOWARDS THE MAJOR GROOVE OF DNA

      Journal of biomolecular structure & dynamics
    28. PERREEFAUVET M; GRESH N
      STRUCTURE AND ENERGETICS IN THE COMPLEXES OF A DOUBLE-STRANDED B-DNA DODECAMER WITH NETROPSIN DERIVATIVES OF A TRICATIONIC WATER-SOLUBLE PORPHYRIN - A THEORETICAL INVESTIGATION

      Journal of biomolecular structure & dynamics
    29. MADDALUNO JF; GRESH N; GIESSNERPRETTRE C
      INTRAMOLECULAR PI-STACKING AND ASYMMETRIC INDUCTION - A SEMIEMPIRICALTHEORETICAL-STUDY

      Journal of organic chemistry
    30. GARMER DR; GRESH N
      A COMPREHENSIVE ENERGY COMPONENT ANALYSIS OF THE INTERACTION OF HARD AND SOFT DICATIONS WITH BIOLOGICAL LIGANDS

      Journal of the American Chemical Society
    31. HUI XW; GRESH N
      THEORETICAL DESIGN OF A BIS-ORTHOPEPTIDE DERIVATIVE OF A TETRACATIONIC PORPHYRIN TARGETED TOWARD A 6-BASE PAIR SEQUENCE OF DNA

      Journal of biomolecular structure & dynamics
    32. ANNEHEIMHERBELIN G; PERREEFAUVET M; GAUDEMER A; HELISSEY P; GIORGIRENAULT S; GRESH N
      PORPHYRIN-NETROPSIN - A POTENTIAL LIGAND OF DNA

      Tetrahedron letters


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Documento generato il 25/02/20 alle ore 10:25:38