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Research project

SI2-CHE: Development and Deployment of Chemical Software for Advanced Potential Energy Surfaces - Essex/Skylaris - EPSRC

Staff

Lead researchers

Professor Jonathan Essex

Professor
Research interests
  • Molecular simulations of biological systems
  • Computer aided drug discovery
  • Method development in molecular simulations
Connect with Jonathan

Email: J.W.Essex@soton.ac.uk

Other researchers

Professor Chris Skylaris

Professor of Computational Chemistry
Research interests
  • Development of large-scale electronic structure methods, based on Density Functional Theory w…
  • Development of atomistic and multiscale simulation methods for materials using quantum and cl…
  • Application of these simulation methods to discover advanced materials in technologically rel…
Connect with Chris

Email: C.Skylaris@soton.ac.uk

Collaborating research institutes, centres and groups

Research outputs

The role of electrostatics in enzymes: do biomolecular force fields reflect protein electric fields?
Richard Bradshaw, Jacek Dziedzic, Chris-Kriton Skylaris & Jonathan W. Essex, 2020, Journal of Chemical Information and Modeling, 60(6), 3131-3144
DOI: 10.1021/acs.jcim.0c00217
Type: article
Mutually polarizable QM/MM model with in situ optimized localized basis functions
Jacek Dziedzic, Teresa Head-Gordon, Martin Head-Gordon & Chris-Kriton Skylaris, 2019, The Journal of Chemical Physics, 150(7)
DOI: 10.1063/1.5080384
Type: article
Biomolecular simulations
David J. Huggins, Philip C. Biggin, Marc A. Dämgen, Jonathan W. Essex, Sarah A. Harris, Richard H. Henchman, Syma Khalid, Antonija Kuzmanic, Charles A. Laughton, Julien Michel, Adrian J. Mulholland, Edina Rosta, Mark S.P. Sansom & Marc W. van der Kamp, 2018, Wiley Interdisciplinary Reviews: Computational Molecular Science, 1-23
DOI: 10.1002/wcms.1393
Type: article
Evaluating anti-CD32b F(ab) conformation using molecular dynamics and small-angle X-ray scattering
Emma, Jill Sutton, Richard Bradshaw, Christian Orr, Björn Frendéus, Gunilla Larsson, Ingrid Teige, Mark Cragg, Ivo Tews & Jonathan W. Essex, 2018, Biophysical Journal, 115(2), 289-299
DOI: 10.1016/j.bpj.2018.03.040
Type: article
Electronically excited states in solution via a smooth dielectric model combined with equation-of-motion coupled cluster theory
J. Coleman Howard, James C. Womack, Jacek Dziedzic, Chris-Kriton Skylaris, Benjamin P. Pritchard & T. Daniel Crawford, 2017, Journal of Chemical Theory and Computation, 13(11), 5572–5581
DOI: 10.1021/acs.jctc.7b00833
Type: article
Performance of the AMOEBA water model in the vicinity of QM solutes: a diagnosis using energy decomposition analysis
Yuezhi Mao, Yihan Shao, Jacek Dziedzic, Chris-Kriton Skylaris, Teresa Head-Gordon & Martin Head-Gordon, 2017, Journal of Chemical Theory and Computation, 13(5), 1963-1979
DOI: 10.1021/acs.jctc.7b00089
Type: article
Effect of polymerization statistics on the electronic properties of copolymers for organic photovoltaics
Gabriele Boschetto, Hong-Tao Xue, Jacek Dziedzic, Michal Krompiec & Chris-Kriton Skylaris, 2017, The Journal of Physical Chemistry C, 1-10
DOI: 10.1021/acs.jpcc.6b10851
Type: article