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Research project

Solving the sampling problem in molecular simulations by Sequential Monte Carlo

Lead researcher:

Professor Jonathan Essex
Research funder:

EPSRC
Status:

Not active

Staff

Lead researcher

Professor Jonathan Essex

Professor Jonathan Essex

Professor

Connect with Jonathan

Email: j.w.essex@soton.ac.uk

Research outputs

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

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