Search Results

The electronic structure of the C₂H₄O···2HF tri-molecular heterocyclic hydrogen-bonded complex: a theoretical study

Authors: Oliveira, Boaz; Araújo, Regiane; Chagas, Francisco; Carvalho, Antônio; Ramos, Mozart

Source: Journal of Molecular Modeling, Volume 14, Number 10, October 2008 , pp. 949-955(7)

Publisher: Springer

Calculating molecular vibrational spectra beyond the harmonic approximation

Authors: Lin, Ching; Gilbert, Andrew; Gill, Peter

Source: Theoretical Chemistry Accounts, Volume 120, Numbers 1-3, May 2008 , pp. 23-35(13)

Publisher: Springer

Estrogen Receptor: Structural Differences and Potential Implications on Selectivity Examined by the GRID/CPCA Approach

Authors: de Menezes, I. R.A.; Leitao, A.; Montanari, C. A.

Source: Letters in Drug Design & Discovery, Volume 5, Number 3, April 2008 , pp. 182-192(11)

Publisher: Bentham Science Publishers

The hyperbolic cross space approximation of electronic wavefunctions

Author: Yserentant, Harry

Source: Numerische Mathematik, Volume 105, Number 4, February 2007 , pp. 659-690(32)

Publisher: Springer

Modelling of concentration fluctuations in canopy turbulence

Authors: Cassiani, M.; Radicchi, A.; Albertson, J.

Source: Boundary-Layer Meteorology, Volume 122, Number 3, March 2007 , pp. 655-681(27)

Publisher: Springer

Sticking efficiency of nanoparticles in high-velocity collisions with various target materials

Authors: Reissaus, Philipp; Waldemarsson, Tomas; Blum, Jürgen; Clément, Dominik; Llamas, Isabel; Mutschke, Harald; Giovane, Frank

Source: Journal of Nanoparticle Research, Volume 8, Number 5, October 2006 , pp. 693-703(11)

Publisher: Springer

GBPM: GRID-based pharmacophore model: concept and application studies to protein-protein recognition

Authors: Ortuso, Francesco; Langer, Thierry; Alcaro, Stefano

Source: Bioinformatics, Volume 22, Number 12, 15 June 2006 , pp. 1449-1455(7)

Publisher: Oxford University Press

Chemometric Characterization of Chromatographic Retention Parameters of Mesoionic 1,3,4‐Thiadiazolium‐3‐Aminides by Molecular Interaction Fields

Authors: Montanari, Maria; Gaudio, Anderson; Leitão, Andrei; de Almeida, Tânia; Montanari, Carlos

Source: Journal of Liquid Chromatography & Related Technologies, Volume 29, Number 3, Number 3/2006 , pp. 307-327(21)

Publisher: Taylor and Francis Ltd

2004 Alcan Award Lecture From dinuclear to triakontahexanuclear complexes — Adventures in supramolecular coordination chemistry

Author: Thompson, Laurence K.

Source: Canadian Journal of Chemistry, Volume 83, Number 2, 1 February 2005 , pp. 77-92(16)

Publisher: NRC Research Press

Coordination arrays — Synthesis and characterization of tetranuclear complexes of grid-type

Authors: Garry S. Hanan; Dirk Volkmer; Jean-Marie Lehn

Source: Canadian Journal of Chemistry, Volume 82, Number 10, 1 October 2004 , pp. 1428-1434(7)

Publisher: NRC Research Press

Model based on GRID-derived descriptors for estimating CYP3A4 enzyme stability of potential drug candidates

Authors: Patrizia Crivori; Ismael Zamora; Bill Speed; Christian Orrenius; Italo Poggesi

Source: Journal of Computer-Aided Molecular Design, Volume 18, Number 3, March 2004 , pp. 155-166(12)

Publisher: Springer

Molecular modelling studies on the ORL1-receptor and ORL1-agonists

Authors: Bröer B.M.; Gurrath M.; Höltje H-D.

Source: Journal of Computer-Aided Molecular Design, Volume 17, Number 11, November 2003 , pp. 739-754(16)

Publisher: Springer

A structure-activity relationship study of catechol-O-methyltransferase inhibitors combining molecular docking and 3D QSAR methods

Authors: Tervo A.J.; Nyrönen T.H.; Rönkkö T.; Poso A.

Source: Journal of Computer-Aided Molecular Design, Volume 17, Number 12, December 2003 , pp. 797-810(14)

Publisher: Springer

3D QSAR studies on binding affinities of coumarin natural products for glycosomal GAPDH of Trypanosoma cruzi

Authors: Menezes, I.R.A.; Lopes, J.C.D.; Montanari, C.A.; Oliva, G.; Pavão, F.; Castilho, M.S.; Vieira, P.C.; Pupo, M.T.

Source: Journal of Computer-Aided Molecular Design, Volume 17, Numbers 5-6, May 2003 , pp. 277-290(14)

Publisher: Springer

Binding of α-hydroxy-β-amino acid inhibitors to methionine aminopeptidase. The performance of two types of scoring functions

Authors: Jørgensen, A.T.; Sørensen, M.D.; Björkling, F.; Liljefors, T.

Source: Journal of Computer-Aided Molecular Design, Volume 17, Numbers 5-6, May 2003 , pp. 383-397(15)

Publisher: Springer

A real-space-grid QM/MM study on the ionic/radical association reaction in aqueous phase: HCHO+OH->HCHO-OH

Authors: Takahashi H.; Takei S.; Hori T.; Nitta T.

Source: Journal of Molecular Structure: THEOCHEM, Volume 632, Number 1, 15 August 2003 , pp. 185-195(11)

Publisher: Elsevier

QSAR study of dual cyclooxygenase and 5-lipoxygenase inhibitors 2,6-di-tert-butylphenol derivatives

Authors: Ruiz J.; Perez C.; Pouplana R.

Source: Bioorganic and Medicinal Chemistry, Volume 11, Number 19, 15 September 2003 , pp. 4207-4216(10)

Publisher: Elsevier

Parallel Monte Carlo simulations by asynchronous domain decomposition

Author: Uhlherr A.

Source: Computer Physics Communications, Volume 155, Number 1, 1 September 2003 , pp. 31-41(11)

Publisher: Elsevier

QSAR and molecular modelling studies on B-DNA recognition of minor groove binders

Authors: Oliveira A.M.d.; Custodio F.B.; Donnici C.L.; Montanari C.A.

Source: European Journal of Medicinal Chemistry, Volume 38, Number 2, February 2003 , pp. 141-155(15)

Publisher: Elsevier

Development of biologically active compounds by combining 3D QSAR and structure-based design methods

Author: Sippl W.

Source: Journal of Computer-Aided Molecular Design, Volume 16, Number 11, November 2002 , pp. 825-830(6)

Publisher: Springer