Research project

Solving the sampling problem in molecular simulations by Sequential Monte Carlo

Lead researchers:

Professor Jonathan Essex
Research funder:

EPSRC
Status:

Not active

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

Research outputs

Enhancing torsional sampling using fully adaptive simulated tempering

Miroslav Suruzhon, Khaled Abdel-Maksoud, Michael S. Bodnarchuk, Antonella Ciancetta, Ian D. Wall & Jonathan W. Essex, 2024, The Journal of Chemical Physics, 160(15)

DOI: 10.1063/5.0190659

Type: article

Enhanced grand canonical sampling of occluded water sites using nonequilibrium candidate Monte Carlo

Oliver J. Melling, Marley L. Samways, Yunhui Ge, David L. Mobley & Jonathan W. Essex, 2023, Journal of Chemical Theory and Computation, 19(3), 1050-1062

DOI: 10.1021/acs.jctc.2c00823

Type: article

Enhancing ligand and protein sampling using sequential Monte Carlo

Miroslav Suruzhon, Michael S. Bodnarchuk, Antonella Ciancetta, Ian D. Wall & Jonathan W. Essex, 2022, Journal of Chemical Theory and Computation, 18(6), 3894-3910

DOI: 10.1021/acs.jctc.1c01198

Type: article

Sensitivity of binding free energy calculations to initial protein crystal structure

Miroslav Suruzhon, Michael S. Bodnarchuk, Antonella Ciancetta, Russell Viner, Ian D. Wall & Jonathan W. Essex, 2021, Journal of Chemical Theory and Computation, 17(3), 1806-1821

DOI: 10.1021/acs.jctc.0c00972

Type: article