An entropic mechanism of generating selective ion binding in macromolecules.

by Michael Thomas, Dylan Jayatilaka, Ben Corry
Published 2013-01-01

Roby-Gould bond indices as a tool for understanding chemical bonding from a mathematical and quantum mechanical perspective

by Khidhir Alhameedi, Graham S. Chandler, Dylan Jayatilaka
Published 2020-01-01

Determining the parent and associated fragment formulae in mass spectrometry via the parent subformula graph

by Sean Li, Björn Bohman, Gavin R. Flematti, Dylan Jayatilaka
Published 2023-11-01

Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds

by Khidhir Alhameedi, Amir Karton, Dylan Jayatilaka, Sajesh P. Thomas
Published 2018-09-01

fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins

by Justin Bergmann, Max Davidson, Esko Oksanen, Ulf Ryde, Dylan Jayatilaka
Published 2020-03-01

Structural investigation of MscL gating using experimental data and coarse grained MD simulations.

by Evelyne Deplazes, Martti Louhivuori, Dylan Jayatilaka, Siewert J Marrink, Ben Corry
Published 2012-01-01

CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems

by Campbell F. Mackenzie, Peter R. Spackman, Dylan Jayatilaka, Mark A. Spackman
Published 2017-09-01

Hirshfeld atom refinement

by Silvia C. Capelli, Hans-Beat Bürgi, Birger Dittrich, Simon Grabowsky, Dylan Jayatilaka
Published 2014-09-01

On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model

by W. Fabiola Sanjuan-Szklarz, Magdalena Woińska, Sławomir Domagała, Paulina M. Dominiak, Simon Grabowsky, Dylan Jayatilaka, Matthias Gutmann, Krzysztof Woźniak
Published 2020-09-01

Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2

by Malte Fugel, Dylan Jayatilaka, Emanuel Hupf, Jacob Overgaard, Venkatesha R. Hathwar, Piero Macchi, Michael J. Turner, Judith A. K. Howard, Oleg V. Dolomanov, Horst Puschmann, Bo B. Iversen, Hans-Beat Bürgi, Simon Grabowsky
Published 2018-01-01