Conformational analysis of GM1 oligosaccharide in water solution (Englisch)
- Neue Suche nach: Bernardi, Anna
- Neue Suche nach: Raimondi, Laura
- Neue Suche nach: Bernardi, Anna
- Neue Suche nach: Raimondi, Laura
In:
AIP Conference Proceedings
;
330
, 1
;
319-324
;
1995
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:Conformational analysis of GM1 oligosaccharide in water solution
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Beteiligte:Bernardi, Anna ( Autor:in ) / Raimondi, Laura ( Autor:in )
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Erschienen in:AIP Conference Proceedings ; 330, 1 ; 319-324
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Verlag:
- Neue Suche nach: American Institute of Physics
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Erscheinungsdatum:05.04.1995
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Format / Umfang:6 pages
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ISSN:
-
DOI:
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Medientyp:Aufsatz (Zeitschrift)
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Format:Elektronische Ressource
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Sprache:Englisch
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Schlagwörter:
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Datenquelle:
Inhaltsverzeichnis – Band 330, Ausgabe 1
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Molecular dynamics study of short peptide sequences from BPTI displaying aromatic‐amide interactionsWorth, Graham / Wade, Rebecca et al. | 1995
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Conformational analysis of a family of potent antithrombotic peptides using high temperature molecular dynamicsMeddeb, S. / Demaret, J.‐Ph. / Ballini, J.‐P. / Jollès, P. / Fiat, A. M. / Ptak, M. / Vigny, P. et al. | 1995
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A molecular dynamics study on the correlations between the sugar‐backbone conformation and the type of base‐pairing in Pyr.Pur*Pur triple helicesOuali, M. / Letellier, R. / Taillandier, E. et al. | 1995
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Conformations of ACHR MIR decapeptide analogues: 2D‐NMR and restrained molecular dynamics study in vacuo, DMSO and waterOrlewski, P. / Tsikaris, V. / Theophanidis, N. / Sakarellos‐Daitsiotis, M. / Sakarellos, C. / Vatzaki, E. / Tzartos, S. J. / Marraud, M. / Cung, M. T. et al. | 1995
- 414
-
Molecular modeling of monolayer of biological membranesIncani, O. / Fanciullo, M. / Morgante, E. / De Rosa, M. et al. | 1995
- 416
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Molecular dynamics simulation of lipid bilayers: comparative analysis of force fields for the fluid phaseCruz, V. L. / Acuña, A. U. et al. | 1995
- 417
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Solvent interactions with Π ring systems in proteinsFlanagan, K. / Walshaw, J. / Price, S. L. / Goodfellow, J. M. et al. | 1995
- 418
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Molecular modelling of open‐chain and cyclic oxathia compounds and relations to liquid‐liquid extraction resultsHeitzsch, O. / Stephan, H. / Gloe, K. et al. | 1995
- 419
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Study of the hydration of like‐charged ion pairsMagalhães, A. L. / Maigret, B. / Gomes, J. A. N. F. et al. | 1995
- 420
-
Quasiclassical trajectory study of Li+Cs2 exchange reactionMorais, V. M. F. / Varandas, A. J. C. et al. | 1995
- 421
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Development and parametrization of a continuum solvent model based on the boundary element methodHorvath, D. / Van Belle, D. / Wodak, S. J. et al. | 1995
- 422
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Conformational analysis of short oligonucleotides by MC simulations, NMR, CD and Raman spectroscopiesLebrun, A. / Bouchemal, N. / Ghomi, M. / Hervé du Penhoat, C. / Laigle, A. et al. | 1995
- 423
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Modeling conformational properties of maltose in gas phase and solventKožár, Tibor / von der Lieth, Claus Wilhelm et al. | 1995
- 427
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Computer graphics as a tool for the visualization and interactive manipulation of molecular scenariosBrickmann, Jürgen / Teschner, Michael et al. | 1995
- 447
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Computational aspects of protein crystallography: entropy, likelihood, error‐correcting codes, and statistical stereochemistryBricogne, Gérard et al. | 1995
- 469
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Neural networks in chemistryZupan, Jure et al. | 1995
- 471
-
Electrostatics in molecular phenomenaNáray‐Szabó, G. et al. | 1995
- 486
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Structural design inverse problems for topological indices in QSAR/QSPR studiesSkvortsova, M. I. / Baskin, I. I. / Palyulin, V. A. / Slovokhotova, O. L. / Zefirov, N. S. et al. | 1995
- 501
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Distributed computing for quantum reactive scattering calculationsLaganà, Antonio / Gervasi, Osvaldo / Baraglia, Ranieri / Laforenza, Domenico et al. | 1995
- 514
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Data flow processing for computational chemistry problemsIhlenfeldt, Wolf‐D. / Takahashi, Y. / Abe, H. et al. | 1995
- 520
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Computational algorithm management in a global networked contextIhlenfeldt, Wolf‐D. / Takahashi, Y. / Abe, H. et al. | 1995
- 526
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Synthesis planning in the 90’s: The WODCA systemFick, Ralf / Gasteiger, Johann / Ihlenfeldt, Wolf‐D. et al. | 1995
- 532
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Determination of maximum common 3D substructures using a genetic algorithmWagener, M. / Gasteiger, J. et al. | 1995
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Ring perception. Application of elimination technique to the SSSR search from a connection tableFan, Bo Tao / Panaye, Annick / Barbu, Alain / Doucet, Jean‐Pierre et al. | 1995
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Computer generation of chemical structures using the gem programShcherbukhin, Vladimir V. / Molchanova, Marina S. / Zefirov, Nikolai S. et al. | 1995
- 550
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Neural networks in inhibitor designJordan, Shaun N. / Leach, Andrew R. / Bradshaw, John et al. | 1995
- 556
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Neural networks prediction of partition coefficientsCense, J. M. / Diawara, B. / Legendre, J. J. / Roullet, G. et al. | 1995
- 562
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Impact sensitivity prediction by the means of feed‐forward multilayer neural networksNefati, Hedi / Legendre, Jean‐Jacques / Michot, Christian et al. | 1995
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Grams: A network generator for synthetic methods learning in organic chemistryJauffret, Ph. / Hanser, Th. / Marchaland, J. F. / Vogel, H. / Fang, T. / Kaufmann, G. et al. | 1995
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CGS: Condensed graph of synthesis, a new computer representation for molecules, reactions and synthesesHanser, Th. / Jauffret, Ph. / Gruber, E. / Marchaland, J. F. / Ellermann, L. / Fang, T. / Kaufmann, G. et al. | 1995
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On‐line knowledge processing for fault detection and diagnosis in flow injection analysisHitzmann, B. / Gomersall, R. / Brandt, J. / Weigel, B. / van Putten, A. et al. | 1995
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Computer‐aided organic synthesis. Extraction of informations from reaction databasesBarberis, F. / Barone, R. / Arbelot, M. / Baldy, A. / Chanon, M. / Theodosiou, J. et al. | 1995
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Ligand: A new automated system for de novo drug designMurray, Christopher W. / Clark, David E. / Frenkel, A. David / Li, Jin / Robson, Barry / Waszkowycz, Bohdan / Westhead, David R. et al. | 1995
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Computer based interpretation of infrared spectra‐structure of the knowledge‐base, automatic rule generation and interpretationEhrentreich, F. / Dietze, U. / Meyer, U. / Abbas, S. / Schulz, H. et al. | 1995
- 610
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Fuzzy molecular graphs in a decision support system for molecular structure elucidationCabrol‐Bass, Daniel / Laude, Isabelle / Laidboeur, Thierry / Bangov, Ivan P. et al. | 1995
- 618
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Machine learning of strategic knowledge in organic synthesis from reaction databasesRégin, Jean‐Charles / Gascuel, Olivier / Laurenço, Claude et al. | 1995
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OSIPE: A tool for scientific programming in FORTRANColonna, François / Jolly, Luc‐Henri / Poirier, Raymond A. / Ángyán, János G. / Jansen, Georg et al. | 1995
- 625
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A portable version of the program of nettar and villafranca for the simulation of electron paramagnetic resonance spectra of powdersSoulié, Edgar / Gaugenot, Jacques et al. | 1995
- 627
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Comparison of two algorithms for nonlinear least squares fitting: A test with the line positions in the electron paramagnetic resonance spectrum of a single crystalSoulié, Edgar / Berclaz, Théo / Geoffroy, Michel et al. | 1995
- 629
-
How do you generate your 3D‐structures? We use CORINA!Sadowski, Jens / Gasteiger, Johann et al. | 1995
- 630
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Compared distributions of topological parameters on large structural filesPetitjean, Michel / Attias, Roger et al. | 1995
- 631
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Electron‐topological approach to computer‐aided molecular design in QSAR problems: An experience of development and useDimoglo, A. S. / Shvets, N. M. et al. | 1995
- 632
-
Statistical view to the pattern recognitionsPoda, Gennady I. / Tanchuk, Vsevolod Yu. / Luik, Alexander I. et al. | 1995
- 633
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Multifractal scaling analysis of reactions over fractal surfacesLee, Chung‐Kung / Lee, Shyi‐Long et al. | 1995
- 634
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Kinetic data fitting based on algebraic solution of differential equationsJost, Pierre / Rennesson, Jean‐Loup et al. | 1995
- 635
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Neuralchemist: A neural network simulator dedicated to QSAR studies. Applications to the prediction of various properties of some organic compoundsDiawara, Boubakar / Roullet, Gilles / Cense, Jean‐Michel / Mokrane, Nassim / Legendre, Jean‐Jacques et al. | 1995
- 636
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Driver technology in conformational potential energy hypersurface elucidation and molecular flexibilityKoča, Jaroslav / Carlsen, Per. H.J. / Kříž, Zdeněk et al. | 1995
- 637
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Distributed CICADA—a case study of a parallelization of computational chemistry software for the distributed computing environmentMatyska, Luděk / Koča, Jaroslav et al. | 1995
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Automatic structure determination and refinement of heavy atom structures.Pavelcik, F. et al. | 1995
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Constructive enumeration of molecular graphs and subgraph search by augmented simulated annealingPospichal, Jiří / Kvasnička, Vladimir et al. | 1995
- 640
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The chemical interdiffusion in r‐component (r≥2) planar system of finite dimension, mathematical model and numerical solutionHolly, K. / Danielewski, M. et al. | 1995
- 641
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From spectra to chemical structures by a joint application of computational methodsVarmuza, K. / Werther, W. et al. | 1995
- 642
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Constitutionally equivalent atoms and bonds in a molecule: A complete but simple and fast solutionVarmuza, K. / Scsibrany, H. et al. | 1995
- 643
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Role of knowledge base derived from reaction database in organic synthesis design system ‐AIPHOS‐Funatsu, Kimito / Sasaki, Shin‐ichi et al. | 1995
- 647
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Knowledge acquisition from crystallographic databasesAllen, Frank H. / Bird, Craig M. / Bruno, Ian J. / Johnson, Owen / Stewart, Neil S. et al. | 1995
- 667
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Learning from reaction databasesGasteiger, J. / Röse, P. / Hondelmann, U. / Witzenbichler, W. / Rose, J. R. et al. | 1995
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Numerical databases of chemical properties in a client/server relationship: A contrast of the Beilstein file in in‐house and online environmentsJochum, Clemens J. / Lawson, Alexander J. / Ernst, Sylvia D. et al. | 1995
- 701
-
Computer‐assisted structure elucidation based on spectroscopyNeudert, Reinhard et al. | 1995
- 702
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Experimental designde Aguiar, P. F. / Massart, D. L. et al. | 1995
- 717
-
Rational approach to drug designMoreau, G. / Broto, P. et al. | 1995
- 726
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Automatic elucidation of reactions in the mass spectrometerSchulz, K.‐P. / Bauerschmidt, S. / Höllering, R. / Gasteiger, J. et al. | 1995
- 734
-
Neuromimetic approach to 13C NMR shifts prediction for methyl substituted cycloalkanesPanaye, A. / Doucet, J. P. / Feuilleaubois, E. / El Azzouzi, S. Rahali et al. | 1995
- 740
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ASEC13: An automated structure elucidation system employing 1D and 2D spectral informationBangov, Ivan P. / Laude, Isabelle / Cabrol‐Bass, Daniel et al. | 1995
- 746
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Polarity rules in computer design of heterocyclesBabaev, E. V. et al. | 1995
- 751
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Computer synthesis of benzene derivatives from cyclic and acyclic precursorsEfimov, A. V. / Babaev, E. V. et al. | 1995
- 757
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Computer design of heterocyclic ring‐opening reactionsMaiboroda, D. A. / Scherbukhin, V. V. / Babaev, E. V. et al. | 1995
- 761
-
Anti AIDS drug design with the help of neural networksTetko, I. V. / Tanchuk, V. Yu. / Luik, A. I. et al. | 1995
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Use of a neural network to determine the normal boiling points of acyclic organic molecules containing heteroatomsCherqaoui, D. / Villemin, D. / Mesbah, A. / Cense, JM. / Kvasnicka, V. et al. | 1995
- 775
-
Development of a prototype expert system for catalysis by zeolitesPrevoo, Hugues / Derouane, Eric G. / Vercauteren, Daniel P. et al. | 1995
- 782
-
Simulation of mass spectra of organic compounds by MASSIMOHöllering, R. / Gasteiger, J. / Hanebeck, W. et al. | 1995
- 783
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The molecular modeling and QSAR study of anti‐HIV‐1 2‐heteroaryl‐quinoline‐4‐aminesKireev, Dmitri B. / Chrétien, Jacques R. / Raevski, Oleg A. et al. | 1995
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-
Optimization of a new semiconductor device technologyCaire, J. P. / Poncet, D. / Le Carval, G. / Guegan, G. et al. | 1995
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Similarity study of phenothiazines using molecular electrostatic potential mapsTasi, Gyula / Pálinko, István / Nyerges, Levente / Farkas, István / Labádi, Imre et al. | 1995
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Non peptide angiotensin II receptor antagonists: A 3D‐QSAR comfa‐like approachBelvisi, Laura / Bravi, Gianpaolo / Catalano, Giovanna / Mabilia, Massimo / Scolastico, Carlo et al. | 1995
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Theoretical QSAR and QSSR analyses of 5‐HT1A serotonin and α1‐adrenergic receptors ligandsCocchi, M. / Menziani, M. C. / Fanelli, F. / de Benedetti, P. G. et al. | 1995
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Theoretical approaches to quantitative structure‐activity relationship (QSAR) analysis of M1‐muscarinic receptor‐ligand complexesFanelli, F. / Menziani, M. C. / Cocchi, M. / Carotti, A. / De Benedetti, P. G. et al. | 1995
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-
Structure‐activity investigations of the two sets of molecules similarly influencing the main cellular signalling systemsPoda, Gennady / Dimoglo, Anatoly / Tanchuk, Vsevolod / Luik, Alexander et al. | 1995
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-
Modelling of photobacteria toxicity using quantum‐chemical descriptorsAltschuh, Joachim / Sixt, Stefan / Brüggemann, Rainer et al. | 1995
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Electronic structure and electrochemical properties of the h4−h8 bis (cyclooctatetraene) vanadiumHebant, P. / Legendre, J. J. / Gourier, D. / Samuel, E. et al. | 1995
- 793
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The distribution of molecular electrostatic potential for antifungal antibiotic amphotericin BBagiński, Maciej / Gariboldi, Pierluigi / Borowski, Edward et al. | 1995
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-
Diallyl phtalate synthesis optimizationZieńko, Jarosl/aw / Antoszczyszyn, Mil/ka et al. | 1995
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-
Multivariate evaluation methods applied to biosensor measurement signalsHitzmann, Bernd / Pekeler, Thomas / Kullick, Thomas / Ulber, Roland et al. | 1995
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The local softness in the study of polychlorinated dibenzo‐p‐dioxin biological activityBonati, Laura / Modoni, Emanuela Palma / Fraschini, Elena / Pitea, Demetrio et al. | 1995
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The molecular electrostatic field in the study of polychlorodibenzo‐p‐dioxins biological activity at the molecular levelFraschini, Elena / Bonati, Laura / Pitea, Demetrio et al. | 1995
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-
Stereospecific assignment of 1H resonances through chemical shift calculation and their use in structure determination by NMRHarvey, Timothy S. / van Gunsteren, Wilfred F. / Ikura, Mitsuhiko et al. | 1995
- 799
-
Prediction of spin half nuclei NMR‐spectra supported by spectroscopic data basesPrior, U. / Stumpf‐Nothof, K. / Lieth, C. W. v. d. et al. | 1995
- 800
-
Application of the maximal common substructure algorithm to automatic interpretation of 13C‐NMR spectraRobien, Wolfgang / Chen, Lingran et al. | 1995
- 801
-
Shape information from a critical point analysis of calculated electron density maps: application to DNA‐drug systemsLeherte, L. / Allen, F. H. / Vercauteren, D. P. et al. | 1995
- 802
-
Topological analysis of electron density maps of cyclodextrin complexes with chiral guestsLatour, Th. / Leherte, L. / Vercauteren, D. P. et al. | 1995
- 803
-
Computational methods for light hydrocarbons and acrylic polymers characterization by 13C NMR spectroscopyHenzel, N. / Schmit‐Quilès, F. / Tomczak, M. / Matlengiewicz, M. / Nicole, D. et al. | 1995
- 804
-
Use of the catalyst program to build a hypothesis for squalene epoxidase antagonismHoffmann, Remy / Sprague, Peter et al. | 1995
- 807
-
Industrial trends in computational chemistryWimmer, Erich et al. | 1995