Author

G. Klesse

Listed by name: these papers carry no ORCID for this author, so different people with the same name may be mixed together.

Biology Disciplines

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Biophysics· 5

Signature Assays, Organisms & Methods

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Approach:mechanistic / dynamical model· 3 Research Focus:protein folding & dynamics· 2 Assay:structural biology· 2 Research Focus:cell type annotation· 1 Approach:deep learning· 1 Approach:machine learning (classical)· 1 Research Focus:protein structure prediction· 1 Research Focus:software / tool· 1

Frequent Co-Authors

S. J. Tucker· 5 shared S. Rao· 4 shared M. Sansom· 3 shared C. Lynch· 1 shared M. S. P. Sansom· 1 shared M. S. Sansom· 1 shared P. J. Stansfeld· 1 shared

Activity by Year

2019-2021 · peak 2/yr

Co-Author Collaboration Network

7 top collaborators · 13 mutual co-author links

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5 shared papersBiophysics

S. J. Tucker

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5 papers

Recent·Most cited

Water Nanoconfined in a Hydrophobic Pore: MD Simulations and Water Models

C. Lynch, G. Klesse, S. Rao, S. J. Tucker, M. Sansom

This study uses molecular dynamics simulations to show that polarisable water models enhance wettability in hydrophobic nanopores, affecting wetting/de-wetting behavior in ion channels.

bioRxiv · Jul 28, 2021 · PreprintBiophysics

Electric field induced wetting of a hydrophobic gate in a model nanopore based on the 5-HT3 receptor channel

G. Klesse, S. J. Tucker, M. Sansom

This study uses molecular dynamics simulations to show that an electric field can induce wetting of a hydrophobic gate in a nanopore model based on the 5-HT3 receptor, revealing asymmetric responses and liquid-vapour oscillations.

bioRxiv · May 25, 2020Biophysics

Induced Polarization in MD Simulations of the 5HT3 Receptor Channel

G. Klesse, S. Rao, S. J. Tucker, M. Sansom

This study compares additive and polarizable models in MD simulations of the 5HT3 receptor channel to assess their impact on water and ion behavior in nanopores.

bioRxiv · Mar 1, 2020Biophysics

CHAP: a versatile tool for the structural and functional annotation of ion channel pores

G. Klesse, S. Rao, M. S. Sansom, S. J. Tucker

The paper introduces CHAP, a computational tool that predicts hydrophobic gates in ion channel structures using molecular dynamics simulations to improve functional annotation.

bioRxiv · Apr 29, 2019Biophysics

A Heuristic Derived from Analysis of the Ion Channel Structural Proteome Permits the Rapid Identification of Hydrophobic Gates

S. Rao, G. Klesse, P. J. Stansfeld, S. J. Tucker, M. S. P. Sansom

The paper develops a heuristic model to predict hydrophobic gates in ion channels using radius and hydrophobicity data from molecular dynamics simulations and machine learning.

bioRxiv · Feb 18, 2019Biophysics