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La ricerca find articoli where soggetti phrase all words 'MMFF94' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 35 riferimenti
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    1. Mollhoff, M; Sternberg, U
      Molecular mechanics with fluctuating atomic charges - a new force field with a semi-empirical charge calculation

      JOURNAL OF MOLECULAR MODELING
    2. Kaminski, GA; Friesner, RA; Tirado-Rives, J; Jorgensen, WL
      Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides

      JOURNAL OF PHYSICAL CHEMISTRY B
    3. Tonder, JE; Olesen, PH; Hansen, JB; Begtrup, M; Pettersson, I
      An improved nicotinic pharmacophore and a stereoselective CoMFA-model for nicotinic agonists acting at the central nicotinic acetylcholine receptors labelled by [H-3]-N-methylcarbamylcholine

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    4. Lee, KW; Briggs, JM
      Comparative molecular field analysis (CoMFA) study of epothilones-tubulin depolymerization inhibitors: Pharmacophore development using 3D QSAR methods

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    5. Gatto, B; Richter, S; Moro, S; Capranico, G; Palumbo, M
      The topoisomerase II poison clerocidin alkylates non-paired guanines of DNA: implications for irreversible stimulation of DNA cleavage

      NUCLEIC ACIDS RESEARCH
    6. Ewig, CS; Berry, R; Dinur, U; Hill, JR; Hwang, MJ; Li, HY; Liang, C; Maple, J; Peng, ZW; Stockfisch, TP; Thacher, TS; Yan, L; Ni, XS; Hagler, AT
      Derivation of class II force fields. VIII. Derivation of a general quantummechanical force field for organic compounds

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    7. Sissi, C; Moro, S; Richter, S; Gatto, B; Menta, E; Spinelli, S; Krapcho, AP; Zunino, F; Palumbo, M
      DNA-interactive anticancer aza-anthrapyrazoles: Biophysical and biochemical studies relevant to the mechanism of action

      MOLECULAR PHARMACOLOGY
    8. Bruni, P; Conti, C; Galeazzi, R; Tosi, G
      FT-IR study of anomeric pent-2-enopyranosides

      JOURNAL OF MOLECULAR STRUCTURE
    9. van Muijlwijk-Koezen, JE; Timmerman, H; Vollinga, RC; Kunzel, JFV; de Groote, M; Visser, S; Ijzerman, AP
      Thiazole and thiadiazole analogues as a novel class of adenosine receptor antagonists

      JOURNAL OF MEDICINAL CHEMISTRY
    10. Reichert, DE; Norrby, PO; Welch, MJ
      Molecular modeling of bifunctional chelate peptide conjugates. 1. Copper and indium parameters for the AMBER force field

      INORGANIC CHEMISTRY
    11. Cook, MJ; Wilson, MR
      Development of an all-atom force field for the simulation of liquid crystal molecules in condensed phases (LCFF)

      MOLECULAR CRYSTALS AND LIQUID CRYSTALS
    12. Jeschke, G
      Structure characterization of the copper(II) complex of poly(4-vinylpyridine) by a combination of EPR, ENDOR, and molecular modeling techniques

      JOURNAL OF PHYSICAL CHEMISTRY B
    13. Wang, JM; Cieplak, P; Kollman, PA
      How well does a restrained electrostatic potential (RESP) model perform incalculating conformational energies of organic and biological molecules?

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    14. Pannier, M; Schadler, V; Schops, M; Wiesner, U; Jeschke, G; Spiess, HW
      Determination of ion cluster sizes and cluster-to-cluster distances in ionomers by four-pulse double electron electron resonance spectroscopy

      MACROMOLECULES
    15. Wang, MM; Cornett, B; Nettles, J; Liotta, DC; Snyder, JP
      The oxetane ring in taxol

      JOURNAL OF ORGANIC CHEMISTRY
    16. Baraldi, PG; Cacciari, B; Romagnoli, R; Spalluto, G; Moro, S; Klotz, KN; Leung, E; Varani, K; Gessi, S; Merighi, S; Borea, PA
      Pyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine derivatives as highly potent and selective human A(3) adenosine receptor antagonists: Influence of thechain at the N-8 pyrazole nitrogen

      JOURNAL OF MEDICINAL CHEMISTRY
    17. Zagotto, G; Supino, R; Favini, E; Moro, S; Palumbo, M
      New 1,4-anthracene-9,10-dione derivatives as potential anticancer agents

      FARMACO
    18. Saiki, T; Akine, S; Goto, K; Tokitoh, N; Kawashima, T; Okazaki, R
      Structural elucidation of 1,3-phenylenebis(methylene)-bridged calix[6]arenes with four uncapped hydroxy groups

      BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
    19. Semus, SF
      A novel hydropathic intermolecular field analysis (HIFA) for the prediction of ligand-receptor binding affinities

      MEDICINAL CHEMISTRY RESEARCH
    20. Mittag, EJ; Herndon, WC
      Group 14 homologues of hydrocarbons

      PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS
    21. Rapp, CS; Friesner, RA
      Prediction of loop geometries using a generalized born model of solvation effects

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    22. Tanner, D; Hagberg, L; Poulsen, A
      Combining the [2,3] sigmatropic rearrangement and ring-closing metathesis strategies for the synthesis of spirocyclic alkaloids. A short and efficient route to (+/-)-perhydrohistrionicotoxin.

      TETRAHEDRON
    23. Nevins, N; Cicero, D; Snyder, JP
      A test of the single-conformation hypothesis in the analysis of NMR data for small polar molecules: A force field comparison

      JOURNAL OF ORGANIC CHEMISTRY
    24. Banks, JL; Kaminski, GA; Zhou, RH; Mainz, DT; Berne, BJ; Friesner, RA
      Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model

      JOURNAL OF CHEMICAL PHYSICS
    25. Drache, M; Weber, T; Schmidt-Naake, G
      Conformation analysis of poly(styrene-alt-maleic anhydride) in solvents

      ANGEWANDTE MAKROMOLEKULARE CHEMIE
    26. Rossi, I; Venturini, A; Zedda, A
      Modeling hindered-amine light stabilizer-promoted polymer stabilization: Computational insight into the mechanism for nitroxyl radical regeneration from aminoethers

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    27. KASCHNER R; HOHL D
      DENSITY-FUNCTIONAL THEORY AND BIOMOLECULES - A STUDY OF GLYCINE, ALANINE, AND THEIR OLIGOPEPTIDES

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    28. FRIESNER RA; BEACHY MD
      QUANTUM-MECHANICAL CALCULATIONS ON BIOLOGICAL-SYSTEMS

      Current opinion in structural biology
    29. REDDY MR; ERION MD; AGARWAL A; VISWANADHAN VN; MCDONALD DQ; STILL WC
      SOLVATION FREE-ENERGIES CALCULATED USING THE GB SA MODEL - SENSITIVITY OF RESULTS ON CHARGE SETS, PROTOCOLS, AND FORCE-FIELDS/

      Journal of computational chemistry
    30. NORRBY PO; LILJEFORS T
      AUTOMATED MOLECULAR MECHANICS PARAMETERIZATION WITH SIMULTANEOUS UTILIZATION OF EXPERIMENTAL AND QUANTUM-MECHANICAL DATA

      Journal of computational chemistry
    31. TARAKESHWAR P; MANOGARAN S
      AN AB-INITIO STUDY OF PYRUVIC-ACID

      Journal of molecular structure. Theochem
    32. HAINO T; KATSUTANI Y; AKII H; FUKAZAWA Y
      ALLOSTERIC RECEPTOR-BASED ON MONODEOXYCALIX[4]ARENE CROWN-ETHER

      Tetrahedron letters
    33. Ma, JP; Zheng, XF; Schnappauf, G; Braus, G; Karplus, M; Lipscomb, WN
      Yeast chorismate mutase in the R state: Simulations of the active site

      PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
    34. HUANG Q; LIU RY; ZHANG PW; HE XH; MCKERNAN R; GAN T; BENNETT DW; COOK JM
      PREDICTIVE MODELS FOR GABA(A) BENZODIAZEPINE RECEPTOR SUBTYPES - STUDIES OF QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS FOR IMIDAZOBENZODIAZEPINES AT 5 RECOMBINANT GABA(A)/BENZODIAZEPINE RECEPTOR SUBTYPES [ALPHA-X-BETA-3-GAMMA-2 (X = 1-3, 5, AND 6)] VIA COMPARATIVE MOLECULAR-FIELD ANALYSIS/

      Journal of medicinal chemistry
    35. SO SS; KARPLUS M
      3-DIMENSIONAL QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS FROM MOLECULAR SIMILARITY-MATRICES AND GENETIC NEURAL NETWORKS - 1 - METHOD ANDVALIDATIONS

      Journal of medicinal chemistry


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 12/08/20 alle ore 06:00:55