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There are 46907 results for: content related to: SSC: A tool for constructing libraries for systematic screening of conformers

  1. Gas phase basicities of polyfunctional molecules. Part 3: Amino acids

    Mass Spectrometry Reviews

    Volume 31, Issue 3, May/June 2012, Pages: 391–435, Guy Bouchoux

    Version of Record online : 5 OCT 2011, DOI: 10.1002/mas.20349

  2. Extensive conformational searches of 13 representative dipeptides and an efficient method for dipeptide structure determinations based on amino acid conformers

    Journal of Computational Chemistry

    Volume 30, Issue 13, October 2009, Pages: 2105–2121, Wenbo Yu, Xuee Xu, Hongbao Li, Rui Pang, Kun Fang and Zijing Lin

    Version of Record online : 25 FEB 2009, DOI: 10.1002/jcc.21211

  3. MCCE2: Improving protein pKa calculations with extensive side chain rotamer sampling

    Journal of Computational Chemistry

    Volume 30, Issue 14, 15 November 2009, Pages: 2231–2247, Yifan Song, Junjun Mao and M. R. Gunner

    Version of Record online : 9 MAR 2009, DOI: 10.1002/jcc.21222

  4. Conformational analysis for some nonclassical antagonists of histamine H3 receptor

    International Journal of Quantum Chemistry

    Volume 107, Issue 8, 2007, Pages: 1803–1813, Ana Borota, Maria Mracec, Ramona Rad, Liliana Ostopovici and Mircea Mracec

    Version of Record online : 15 NOV 2006, DOI: 10.1002/qua.21263

  5. An energy-based conformer library for side chain optimization: Improved prediction and adjustable sampling

    Proteins: Structure, Function, and Bioinformatics

    Volume 80, Issue 9, August 2012, Pages: 2218–2234, Sabareesh Subramaniam and Alessandro Senes

    Version of Record online : 18 JUN 2012, DOI: 10.1002/prot.24111

  6. Interplay of Exciton Coupling and Large-Amplitude Motions in the Vibrational Circular Dichroism Spectrum of Dehydroquinidine

    Chemistry - A European Journal

    Volume 22, Issue 2, January 11, 2016, Pages: 704–715, Dr. Valentin P. Nicu, Dr. Sérgio R. Domingos, M. Sc. Benjamin H. Strudwick, Prof. Dr. Albert M. Brouwer and Prof. Dr. Wybren J. Buma

    Version of Record online : 27 NOV 2015, DOI: 10.1002/chem.201503250

  7. Ab initio construction of polypeptide fragments: Accuracy of loop decoy discrimination by an all-atom statistical potential and the AMBER force field with the Generalized Born solvation model

    Proteins: Structure, Function, and Bioinformatics

    Volume 51, Issue 1, 1 April 2003, Pages: 21–40, Paul I. W. de Bakker, Mark A. DePristo, David F. Burke and Tom L. Blundell

    Version of Record online : 8 FEB 2003, DOI: 10.1002/prot.10235

  8. Vicinal disulfide bridge conformers by experimental methods and by ab initio and DFT molecular computations

    Proteins: Structure, Function, and Bioinformatics

    Volume 55, Issue 1, April 2004, Pages: 152–168, Ilona Hudáky, Zoltán Gáspári, Oliviero Carugo, Maša Čemažar, Sándor Pongor and András Perczel

    Version of Record online : 23 JAN 2004, DOI: 10.1002/prot.10581

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    A simple model for polyproline II structure in unfolded states of alanine-based peptides

    Protein Science

    Volume 11, Issue 10, October 2002, Pages: 2437–2455, Rohit V. Pappu and George D. Rose

    Version of Record online : 13 APR 2009, DOI: 10.1110/ps.0217402

  10. Pharmacophore-based molecular docking to account for ligand flexibility

    Proteins: Structure, Function, and Bioinformatics

    Volume 51, Issue 2, 1 May 2003, Pages: 172–188, Diane Joseph-McCarthy, Bert E. Thomas IV, Michael Belmarsh, Demetri Moustakas and Juan C. Alvarez

    Version of Record online : 6 MAR 2003, DOI: 10.1002/prot.10266

  11. Minimal ensembles of side chain conformers for modeling protein–protein interactions

    Proteins: Structure, Function, and Bioinformatics

    Volume 80, Issue 2, February 2012, Pages: 591–601, Dmitri Beglov, David R. Hall, Ryan Brenke, Maxim V. Shapovalov, Roland L. Dunbrack Jr., Dima Kozakov and Sandor Vajda

    Version of Record online : 22 NOV 2011, DOI: 10.1002/prot.23222

  12. 1H NMR spectra of alkane-1,3-diols in benzene: GIAO/DFT shift calculations

    Magnetic Resonance in Chemistry

    Volume 51, Issue 8, August 2013, Pages: 469–481, John S. Lomas

    Version of Record online : 20 JUN 2013, DOI: 10.1002/mrc.3973

  13. Circular dichroism eigenspectra of polyproline II and β-strand conformers of trialanine in water: Singular value decomposition analysis

    Chirality

    Volume 22, Issue 1E, 2010, Pages: E186–E201, Kwang-Im Oh, Kyung-Koo Lee, Eun-Kyung Park, Dong-Geun Yoo, Geum-Sook Hwang and Minhaeng Cho

    Version of Record online : 29 OCT 2010, DOI: 10.1002/chir.20870

  14. Evaluation of the conformational propensities of peptide isosteres as a basis for selecting bioactive pseudopeptides

    The Journal of Peptide Research

    Volume 58, Issue 6, December 2001, Pages: 546–561, S. Gupta and J.W. Payne

    Version of Record online : 8 DEC 2008, DOI: 10.1034/j.1399-3011.2001.00954.x

  15. Theoretical Prediction and the First IR Matrix Observation of Several L-Cysteine Molecule Conformers

    ChemPhysChem

    Volume 8, Issue 7, May 14, 2007, Pages: 1085–1094, Jan Cz. Dobrowolski, Michał H. Jamróz, Robert Kołos, Joanna E. Rode and Joanna Sadlej

    Version of Record online : 11 APR 2007, DOI: 10.1002/cphc.200600784

  16. Modeling correlated main-chain motions in proteins for flexible molecular recognition

    Proteins: Structure, Function, and Bioinformatics

    Volume 57, Issue 2, 1 November 2004, Pages: 243–261, Maria I. Zavodszky, Ming Lei, M. F. Thorpe, Anthony R. Day and Leslie A. Kuhn

    Version of Record online : 11 JUN 2004, DOI: 10.1002/prot.20179

  17. Conformational analysis by intersection: CONAN

    Journal of Computational Chemistry

    Volume 24, Issue 1, 15 January 2003, Pages: 10–20, Andrew Smellie, Robert Stanton, Randy Henne and Steve Teig

    Version of Record online : 25 NOV 2002, DOI: 10.1002/jcc.10175

  18. Is conformational sampling of drug-like molecules a solved problem?

    Drug Development Research

    Volume 72, Issue 1, February 2011, Pages: 85–94, I-Jen Chen and Nicolas Foloppe

    Version of Record online : 16 DEC 2010, DOI: 10.1002/ddr.20405

  19. Singular value decomposition of torsional angles of analogs of the dopamine reuptake inhibitor GBR 12909

    Journal of Computational Chemistry

    Volume 27, Issue 5, 15 April 2006, Pages: 609–620, Anna Fiorentino, Deepangi Pandit, Kathleen M. Gilbert, Milind Misra, Rose Dios and Carol A. Venanzi

    Version of Record online : 9 FEB 2006, DOI: 10.1002/jcc.20371

  20. Fluctuations between stabilizing and destabilizing electrostatic contributions of ion pairs in conformers of the c-Myc-Max leucine zipper

    Proteins: Structure, Function, and Bioinformatics

    Volume 41, Issue 4, 1 December 2000, Pages: 485–497, Sandeep Kumar and Ruth Nussinov

    Version of Record online : 18 OCT 2000, DOI: 10.1002/1097-0134(20001201)41:4<485::AID-PROT60>3.0.CO;2-E