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There are 4742 results for: content related to: Amorphous films of tris(8-hydroxyquinolinato)aluminium: Force-field, morphology, and charge transport

  1. An improved OPLS–AA force field for carbohydrates

    Journal of Computational Chemistry

    Volume 23, Issue 15, 30 November 2002, Pages: 1416–1429, D. Kony, W. Damm, S. Stoll and W. F. Van Gunsteren

    Version of Record online : 27 SEP 2002, DOI: 10.1002/jcc.10139

  2. Distinguishing native conformations of proteins from decoys with an effective free energy estimator based on the OPLS all-atom force field and the surface generalized born solvent model

    Proteins: Structure, Function, and Bioinformatics

    Volume 48, Issue 2, 1 August 2002, Pages: 404–422, Anthony K. Felts, Emilio Gallicchio, Anders Wallqvist and Ronald M. Levy

    Version of Record online : 6 JUN 2002, DOI: 10.1002/prot.10171

  3. The Dependence of Amyloid-β Dynamics on Protein Force Fields and Water Models

    ChemPhysChem

    Volume 16, Issue 15, October 26, 2015, Pages: 3278–3289, Arun Kumar Somavarapu and Prof. Kasper P. Kepp

    Version of Record online : 19 AUG 2015, DOI: 10.1002/cphc.201500415

  4. OPLS methods for the analysis of hyperspectral images—comparison with MCR-ALS

    Journal of Chemometrics

    Volume 28, Issue 8, August 2014, Pages: S687–S696, Melanie Dumarey, Beatriz Galindo-Prieto, Magnus Fransson, Mats Josefson and Johan Trygg

    Version of Record online : 8 MAY 2014, DOI: 10.1002/cem.2628

  5. Variable influence on projection (VIP) for orthogonal projections to latent structures (OPLS)

    Journal of Chemometrics

    Volume 28, Issue 8, August 2014, Pages: 623–632, Beatriz Galindo-Prieto, Lennart Eriksson and Johan Trygg

    Version of Record online : 15 MAY 2014, DOI: 10.1002/cem.2627

  6. Comparison of simple projection methods (OPLS, PLSO, and TP) for separation of predicting and non-predicting information in PLSR and PCR, with focus on DA

    Journal of Chemometrics

    Volume 28, Issue 11, November 2014, Pages: 805–813, Rolf Ergon

    Version of Record online : 15 JUN 2014, DOI: 10.1002/cem.2649

  7. O-Phospho-l-Serine mediates Hyporesponsiveness toward FVIII in Hemophilia A-Murine Model by Inducing Tolerogenic Properties in Dendritic Cells

    Journal of Pharmaceutical Sciences

    Volume 103, Issue 11, November 2014, Pages: 3457–3463, Anas M. Fathallah, Radha Ramakrishnan and Sathy V. Balu-Iyer

    Version of Record online : 29 SEP 2014, DOI: 10.1002/jps.24173

  8. Modifying the OPLS-AA force field to improve hydration free energies for several amino acid side chains using new atomic charges and an off-plane charge model for aromatic residues

    Journal of Computational Chemistry

    Volume 28, Issue 3, February 2007, Pages: 689–697, Zhitao Xu, Harry H. Luo and D. Peter Tieleman

    Version of Record online : 28 DEC 2006, DOI: 10.1002/jcc.20560

  9. Integrated Modeling Program, Applied Chemical Theory (IMPACT)

    Journal of Computational Chemistry

    Volume 26, Issue 16, December 2005, Pages: 1752–1780, Jay L. Banks, Hege S. Beard, Yixiang Cao, Art E. Cho, Wolfgang Damm, Ramy Farid, Anthony K. Felts, Thomas A. Halgren, Daniel T. Mainz, Jon R. Maple, Robert Murphy, Dean M. Philipp, Matthew P. Repasky, Linda Y. Zhang, Bruce J. Berne, Richard A. Friesner, Emilio Gallicchio and Ronald M. Levy

    Version of Record online : 6 OCT 2005, DOI: 10.1002/jcc.20292

  10. Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests

    Journal of Computational Chemistry

    Volume 23, Issue 16, December 2002, Pages: 1515–1531, George A. Kaminski, Harry A. Stern, B. J. Berne, Richard A. Friesner, Yixiang X. Cao, Robert B. Murphy, Ruhong Zhou and Thomas A. Halgren

    Version of Record online : 15 OCT 2002, DOI: 10.1002/jcc.10125

  11. Conformational Dynamics of the Single Lipopolysaccharide O-Antigen in Solution

    ChemPhysChem

    Volume 17, Issue 18, September 19, 2016, Pages: 2839–2853, Tatiana Galochkina, Dr. Dmitry Zlenko, Dr. Alexey Nesterenko, Dr. Ilya Kovalenko, Dr. Marina Strakhovskaya, Dr. Alexander Averyanov and Prof. Andrey Rubin

    Version of Record online : 12 AUG 2016, DOI: 10.1002/cphc.201600524

  12. In silico prediction of drug solubility: 4. Will simple potentials suffice?

    Journal of Computational Chemistry

    Volume 30, Issue 12, September 2009, Pages: 1859–1871, Kai Lüder, Lennart Lindfors, Jan Westergren, Sture Nordholm, Rasmus Persson and Mikaela Pedersen

    Version of Record online : 29 DEC 2008, DOI: 10.1002/jcc.21173

  13. Structural dynamics of neuropeptide hPYY

    Biopolymers

    Volume 95, Issue 7, July 2011, Pages: 487–502, Wendy A. Hegefeld, Krzysztof Kuczera and Gouri S. Jas

    Version of Record online : 24 FEB 2011, DOI: 10.1002/bip.21608

  14. Helix-coil transition of alanine peptides in water: Force field dependence on the folded and unfolded structures

    Proteins: Structure, Function, and Bioinformatics

    Volume 59, Issue 4, 1 June 2005, Pages: 773–782, S. Gnanakaran and Angel E. García

    Version of Record online : 6 APR 2005, DOI: 10.1002/prot.20439

  15. Assessment of biomolecular force fields for molecular dynamics simulations in a protein crystal

    Journal of Computational Chemistry

    Volume 31, Issue 2, 30 January 2010, Pages: 371–380, Zhongqiao Hu and Jianwen Jiang

    Version of Record online : 28 MAY 2009, DOI: 10.1002/jcc.21330

  16. Metabolite profiling of edible bird's nest using gas chromatography/mass spectrometry and liquid chromatography/mass spectrometry

    Rapid Communications in Mass Spectrometry

    Volume 28, Issue 12, 30 June 2014, Pages: 1387–1400, Yong Guan Chua, Bosco Chen Bloodworth, Lai Peng Leong and Sam Fong Yau Li

    Version of Record online : 5 MAY 2014, DOI: 10.1002/rcm.6914

  17. Parameterization of Ca+2–protein interactions for molecular dynamics simulations

    Journal of Computational Chemistry

    Volume 29, Issue 7, May 2008, Pages: 1163–1169, Elad Project, Esther Nachliel and Menachem Gutman

    Version of Record online : 11 DEC 2007, DOI: 10.1002/jcc.20876

  18. Importance of electrostatic polarizability in calculating cysteine acidity constants and copper(I) binding energy of Bacillus subtilis CopZ

    Journal of Computational Chemistry

    Volume 33, Issue 11, 30 April 2012, Pages: 1142–1151, Timothy H. Click, Sergei Y. Ponomarev and George A. Kaminski

    Version of Record online : 27 FEB 2012, DOI: 10.1002/jcc.22944

  19. Towards a complete identification of orthogonal variation in multiple regression from a PLS1 modeling point of view: including OPLS by a change of orthogonal basis

    Journal of Chemometrics

    Volume 28, Issue 6, June 2014, Pages: 508–517, Ulf G. Indahl

    Version of Record online : 26 FEB 2014, DOI: 10.1002/cem.2608

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    Expression of NF-κB parallels COX-2 expression in oral precancer and cancer: Association with smokeless tobacco

    International Journal of Cancer

    Volume 120, Issue 12, 15 June 2007, Pages: 2545–2556, Meenakshi Sawhney, Nidhi Rohatgi, Jatinder Kaur, Shishir Shishodia, Gautam Sethi, Siddhartha D. Gupta, Suryanaryana V. S. Deo, Nootan K. Shukla, Bharat B. Aggarwal and Ranju Ralhan

    Version of Record online : 12 MAR 2007, DOI: 10.1002/ijc.22657