Jonathan W. Essex
Southampton, ENG SO171BJ, United Kingdom
Last Updated: 09/26/2026
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Found 71 publications
Evaluating molecular docking for binding affinity predictions: a systematic analysis of key parameters and the utility of AlphaFold2 structures for the Schrödinger dataset.
Journal: Journal of computer-aided molecular design
Published: May 29, 2026
Fully Automatable Relative Binding Free Energy Calculations with Enhanced Sampling Using FAST/MBAR.
Journal: Journal of chemical theory and computation
Published: May 15, 2026
Antibody binding geometry and affinity control inhibitory hFcγRIIB receptor signaling.
Journal: Immunity
Published: July 02, 2025
Atomistic modeling of lysophospholipids from the Campylobacter jejuni lipidome.
Journal: Biophysical journal
Published: May 06, 2025
Genomic sequencing of multicystic mesothelioma finds cohesin complex mutations associated with disease recurrence in patients referred for cytoreductive surgery and HIPEC.
Journal: British journal of cancer
Published: April 10, 2025
The need to implement FAIR principles in biomolecular simulations.
Journal: Nature methods
Published: April 02, 2025
Accelerating fragment-based drug discovery using grand canonical nonequilibrium candidate Monte Carlo.
Journal: Nature communications
Published: September 24, 2024
How well do empirical molecular mechanics force fields model the cholesterol condensing effect?
Journal: The Journal of chemical physics
Published: September 11, 2024
A partition function estimator.
Journal: The Journal of chemical physics
Published: September 04, 2024
The nuclear export protein XPO1 provides a peptide ligand for natural killer cells.
Journal: Science advances
Published: August 23, 2024
Structure-guided disulfide engineering restricts antibody conformation to elicit TNFR agonism.
Journal: Nature communications
Published: July 23, 2024
Enhancing torsional sampling using fully adaptive simulated tempering.
Journal: The Journal of chemical physics
Published: December 07, 2023
Last Updated: 09/26/2026