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 within the ONETEP program (onetep.org)
Development of atomistic and multiscale simulation methods for materials using quantum and classical methods, and machine-learned potentials
Application of these simulation methods to discover advanced materials in technologically relevant problems such as batteries, hydrogen fuel cells and drud optimisation

Connect with Chris

Email: C.Skylaris@soton.ac.uk

Collaborating research institutes, centres and groups

Computational Systems Chemistry

Our research covers a broad range of domains from nanoscale materials properties, atmospheric chemistry, through to biological systems.

Research outputs

A Monte Carlo Resampling approach for the calculation of hybrid classical and quantum free energies

Christopher Cave-Ayland, Chris Skylaris & Jonathan Essex, 2016, Journal of Chemical Theory and Computation, 1-10

DOI: 10.1021/acs.jctc.6b00506

Type: article

Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field

Noor Mohamed, Richard Bradshaw & Jonathan Essex, 2016, Journal of Computational Chemistry, 37(32), 2749-2758

DOI: 10.1002/jcc.24500

Type: article

Use of the rVV10 nonlocal correlation functional in the B97M-V density functional: defining B97M-rV and related functionals

Narbe Mardirossian, Luis Ruiz Pestana, James C. Womack, Chris-Kriton Skylaris, Teresa Head-Gordon & Martin Head-Gordon, 2016, The Journal of Physical Chemistry Letters, 2017(8), 35-40

DOI: 10.1021/acs.jpclett.6b02527

Type: article

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package

James C. Womack, Narbe Mardirossian, Martin Head-Gordon & Chris Skylaris, 2016, The Journal of Chemical Physics, 1-21

DOI: 10.1063/1.4967960

Type: article

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

Jacek Dziedzic, Yuezhi Mao, Yihan Shao, Jay Ponder, Teresa Head-Gordon, Martin Head-Gordon & Chris Skylaris, 2016, Journal of Chemical Physics, 145(12), 1-19

DOI: 10.1063/1.4962909

Type: article

Advanced potential energy surfaces for molecular simulation

Alex Albaugh, Henry A. Boateng, Richard Bradshaw, Omar N. Demerdash, Jacek Dziedzic, Yuezhi Mao, Daniel T. Margul, Jason Swails, Qiao Zeng, David A. Case, Peter Eastman, Lee-Ping Wang, Jonathan Essex, Martin Head-Gordon, Vijay S. Pande, Jay W. Ponder, Yihan Shao, Chris Skylaris, Ilian T. Todorov, Mark E. Tuckerman & Teresa Head-Gordon, 2016, The Journal of Physical Chemistry B, 120(37), 9811-9832

DOI: 10.1021/acs.jpcb.6b06414

Type: article

Evaluating parameterization protocols for hydration free energy calculations with the AMOEBA polarizable force field

Richard T. Bradshaw & Jonathan W. Essex, 2016, Journal of Chemical Theory and Computation, 12(8), 3871-3883

DOI: 10.1021/acs.jctc.6b00276

Type: article