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There are 8662 results for: content related to: Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide

  1. Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding

    Journal of Computational Chemistry

    Volume 38, Issue 7, March 15, 2017, Pages: 406–418, Yoshio Nishimoto and Dmitri G. Fedorov

    Version of Record online : 23 JAN 2017, DOI: 10.1002/jcc.24693

  2. Implementation and benchmark tests of the DFTB method and its application in the ONIOM method

    International Journal of Quantum Chemistry

    Volume 109, Issue 9, 2009, Pages: 1841–1854, Guishan Zheng, Marcus Lundberg, Jacek Jakowski, Thom Vreven, Michael J. Frisch and Keiji Morokuma

    Version of Record online : 23 MAR 2009, DOI: 10.1002/qua.22002

  3. Molecular and electronic structures of endohedral fullerenes, Sc2C2@C3v–C82 and Sc2@C3v–C82: Benchmark for SCC-DFTB and proposal of new inner cluster structures

    physica status solidi (b)

    Volume 249, Issue 2, February 2012, Pages: 324–334, Yoshio Nishimoto, Zhi Wang, Keiji Morokuma and Stephan Irle

    Version of Record online : 19 JAN 2012, DOI: 10.1002/pssb.201100767

  4. Density functional tight binding: application to organic and biological molecules

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 4, Issue 1, January/February 2014, Pages: 49–61, Michael Gaus, Qiang Cui and Marcus Elstner

    Version of Record online : 13 JUN 2013, DOI: 10.1002/wcms.1156

  5. A comparative study of density functional and density functional tight binding calculations of defects in graphene

    physica status solidi (b)

    Volume 249, Issue 2, February 2012, Pages: 276–282, Alberto Zobelli, Viktoria Ivanovskaya, Philipp Wagner, Irene Suarez-Martinez, Abu Yaya and Chris P. Ewels

    Version of Record online : 23 DEC 2011, DOI: 10.1002/pssb.201100630

  6. Description of non-covalent interactions in SCC-DFTB methods

    Journal of Computational Chemistry

    Volume 38, Issue 10, April 15, 2017, Pages: 688–697, Vijay Madhav Miriyala and Jan Řezáč

    Version of Record online : 17 JAN 2017, DOI: 10.1002/jcc.24725

  7. Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis

    Journal of Computational Chemistry

    Volume 24, Issue 5, 15 April 2003, Pages: 565–581, Marcus Elstner, Qiang Cui, Petra Munih, Efthimios Kaxiras, Thomas Frauenheim and Martin Karplus

    Version of Record online : 21 FEB 2003, DOI: 10.1002/jcc.10201

  8. Rapid QM/MM approach for biomolecular systems under periodic boundary conditions: Combination of the density-functional tight-binding theory and particle mesh Ewald method

    Journal of Computational Chemistry

    Volume 37, Issue 31, December 5, 2016, Pages: 2701–2711, Hiroaki Nishizawa and Hisashi Okumura

    Version of Record online : 8 OCT 2016, DOI: 10.1002/jcc.24497

  9. Extensions of DFTB to investigate molecular complexes and clusters

    physica status solidi (b)

    Volume 249, Issue 2, February 2012, Pages: 245–258, Mathias Rapacioli, Aude Simon, Léo Dontot and Fernand Spiegelman

    Version of Record online : 27 DEC 2011, DOI: 10.1002/pssb.201100615

  10. SCC-DFTB parameters for simulating hybrid gold-thiolates compounds

    Journal of Computational Chemistry

    Volume 36, Issue 27, October 15, 2015, Pages: 2075–2087, Arnaud Fihey, Christian Hettich, Jérémy Touzeau, François Maurel, Aurélie Perrier, Christof Köhler, Bálint Aradi and Thomas Frauenheim

    Version of Record online : 17 AUG 2015, DOI: 10.1002/jcc.24046

  11. A complete set of self-consistent charge density-functional tight-binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te)

    Journal of Computational Chemistry

    Volume 33, Issue 12, 5 May 2012, Pages: 1165–1178, Supriya Saha, Sougata Pal, Pranab Sarkar, A. L. Rosa and Th. Frauenheim

    Version of Record online : 6 MAR 2012, DOI: 10.1002/jcc.22945

  12. Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules

    Journal of Computational Chemistry

    Volume 38, Issue 25, September 30, 2017, Pages: 2171–2185, Maja Gruden, Ljubica Andjeklović, Akkarapattiakal Kuriappan Jissy, Stepan Stepanović, Matija Zlatar, Qiang Cui and Marcus Elstner

    Version of Record online : 24 JUL 2017, DOI: 10.1002/jcc.24866

  13. Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation

    Journal of Computational Chemistry

    Volume 37, Issue 21, August 05, 2016, Pages: 1983–1992, Hiroaki Nishizawa, Yoshifumi Nishimura, Masato Kobayashi, Stephan Irle and Hiromi Nakai

    Version of Record online : 18 JUN 2016, DOI: 10.1002/jcc.24419

  14. Interactive Chemical Reactivity Exploration

    ChemPhysChem

    Volume 15, Issue 15, October 20, 2014, Pages: 3301–3319, Dr. Moritz P. Haag, Alain C. Vaucher, Dr. Maël Bosson, Dr. Stéphane Redon and Prof. Dr. Markus Reiher

    Version of Record online : 9 SEP 2014, DOI: 10.1002/cphc.201402342

  15. You have full text access to this OnlineOpen article
    Rapid and accurate assessment of GPCR–ligand interactions Using the fragment molecular orbital-based density-functional tight-binding method

    Journal of Computational Chemistry

    Volume 38, Issue 23, September 5, 2017, Pages: 1987–1990, Inaki Morao, Dmitri G. Fedorov, Roger Robinson, Michelle Southey, Andrea Townsend-Nicholson, Mike J. Bodkin and Alexander Heifetz

    Version of Record online : 4 JUL 2017, DOI: 10.1002/jcc.24850

  16. A fast charge-Dependent atom-pairwise dispersion correction for DFTB3

    International Journal of Quantum Chemistry

    Volume 115, Issue 18, September 15, 2015, Pages: 1265–1272, Riccardo Petraglia, Stephan N. Steinmann and Clemence Corminboeuf

    Version of Record online : 26 FEB 2015, DOI: 10.1002/qua.24887

  17. Less is more when simulating unsulfated glycosaminoglycan 3D-structure: Comparison of GLYCAM06/TIP3P, PM3-CARB1/TIP3P, and SCC-DFTB-D/TIP3P predictions with experiment

    Journal of Computational Chemistry

    Volume 31, Issue 16, December 2010, Pages: 2932–2947, Benedict M. Sattelle and Andrew Almond

    Version of Record online : 18 JUN 2010, DOI: 10.1002/jcc.21589

  18. Structural properties of metal-organic frameworks within the density-functional based tight-binding method

    physica status solidi (b)

    Volume 249, Issue 2, February 2012, Pages: 335–342, Binit Lukose, Barbara Supronowicz, Petko St. Petkov, Johannes Frenzel, Agnieszka B. Kuc, Gotthard Seifert, Georgi N. Vayssilov and Thomas Heine

    Version of Record online : 23 DEC 2011, DOI: 10.1002/pssb.201100634

  19. Producing DFT/MM enzyme reaction trajectories from SCC-DFTB/MM driving forces to probe the underlying electronics of a glycosyltransferase reaction

    Journal of Computational Chemistry

    Volume 38, Issue 20, July 30, 2017, Pages: 1789–1798, Ian L. Rogers and Kevin J. Naidoo

    Version of Record online : 10 MAY 2017, DOI: 10.1002/jcc.24820

  20. Possible improvements to the self-consistent-charges density-functional tight-binding method within the second order

    physica status solidi (b)

    Volume 249, Issue 2, February 2012, Pages: 259–269, Zoltán Bodrog and Bálint Aradi

    Version of Record online : 27 DEC 2011, DOI: 10.1002/pssb.201100524