Full Paper

Large-scale DFT calculations in implicit solvent—A case study on the T4 lysozyme L99A/M102Q protein†

  1. Jacek Dziedzic1,‡,
  2. Stephen J. Fox1,
  3. Thomas Fox2,
  4. Christofer S. Tautermann2,
  5. Chris-Kriton Skylaris1,*

Article first published online: 28 MAR 2012

DOI: 10.1002/qua.24075

Issue

International Journal of Quantum Chemistry

International Journal of Quantum Chemistry

Special Issue: 14th International Density Functional Theory Conference

Volume 113, Issue 6, pages 771–785, 15 March 2013

Additional Information

How to Cite

Dziedzic, J., Fox, S. J., Fox, T., Tautermann, C. S. and Skylaris, C.-K. (2013), Large-scale DFT calculations in implicit solvent—A case study on the T4 lysozyme L99A/M102Q protein. Int. J. Quantum Chem., 113: 771–785. doi: 10.1002/qua.24075

Author Information

  1. 1

    School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom

  2. 2

    Lead Identification and Optimization Support, Boehringer Ingelheim, Pharma GmbH & Co. KG, 88397 Biberach, Germany

  1. ‡

    Faculty of Technical Physics and Applied Mathematics, Gdansk University of Technology, Poland

*School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom

  1. †

    How to cite this article: J. Dziedzic, S. J. Fox,T. Fox, C. S.Tautermann, C.-K. Skylaris, Int. J.Quantum Chem. 2012

Publication History

  1. Issue published online: 6 FEB 2013
  2. Article first published online: 28 MAR 2012
  3. Manuscript Accepted: 10 FEB 2012
  4. Manuscript Revised: 7 FEB 2012
  5. Manuscript Received: 15 DEC 2011

Funded by

  • Engineering and Physical Sciences Research Council. Grant Number: EP/G-55882/1
  • Polish Ministry of Science and Information Technology. Grant Number: N N519 577838

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View Full Article (HTML) Get PDF (3872K)