Publications by authors named "Callum Dickson"

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Promise and Challenge of β-Lactone Electrophiles to Target Aspartate 12 of Mutant KRAS.
Balázs Budai, Andrea Vaupel, Callum J Dickson, Kim S Beyer, Daniel A Guthy

J Med Chem· July 2025

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A cereblon-based glue degrader of NEK7 regulates NLRP3 inflammasome in a context-dependent manner.
Aude Sylvain, Natacha Stoehr, Fupeng Ma, Artiom Cernijenko, Martin Schröder, Callum J Dickson

Cell Chem Biol· July 2025

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Dynamic conformational equilibria in the active states of KRAS and NRAS.
Enrico Rennella, Chrystèle Henry, Callum J Dickson, Florian Georgescauld, Thomas E Wales

RSC Chem Biol· January 2025

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Scorpion α-toxin LqhαIT specifically interacts with a glycan at the pore domain of voltage-gated sodium channels.
Swastik Phulera, Callum J Dickson, Christopher J Schwalen, Maryam Khoshouei, Samantha J Cassell

Structure· October 2024

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Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design.
Aaron D Danilack, Callum J Dickson, Cihan Soylu, Mike Fortunato, Stephane Rodde

J Comput Aided Mol Des· May 2024

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Leveraging Advanced In Silico Techniques in Early Drug Discovery: A Study of Potent Small-Molecule YAP-TEAD PPI Disruptors.
Ernest Awoonor-Williams, Callum J Dickson, Pascal Furet, Andrei A Golosov, Viktor Hornak

J Chem Inf Model· April 2023

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Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics.
Magd Badaoui, Pedro J Buigues, Dénes Berta, Gaurav M Mandana, Hankang Gu, Callum J Dickson

J Chem Theory Comput· April 2022

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Lipid21: Complex Lipid Membrane Simulations with AMBER.
Callum J Dickson, Ross C Walker, Ian R Gould

J Chem Theory Comput· March 2022

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Relative Binding Free-Energy Calculations at Lipid-Exposed Sites: Deciphering Hot Spots.
Callum J Dickson, Viktor Hornak, Jose S Duca

J Chem Inf Model· December 2021

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Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease.
Anna Pavlova, Diane L Lynch, Isabella Daidone, Laura Zanetti-Polzi, Micholas Dean Smith, Callum J Dickson

Chem Sci· January 2021

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Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease.
Anna Pavlova, Diane L Lynch, Isabella Daidone, Laura Zanetti-Polzi, Micholas Dean Smith, Callum J Dickson

bioRxiv· September 2020

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Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening.
Lieyang Chen, Anthony Cruz, Steven Ramsey, Callum J Dickson, Jose S Duca

PLoS One· February 2020

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Revealing Molecular Determinants of hERG Blocker and Activator Binding.
Callum J Dickson, Camilo Velez-Vega, Jose S Duca

J Chem Inf Model· January 2020

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Chalcogen OCF Isosteres Modulate Drug Properties without Introducing Inherent Liabilities.
Clément Ghiazza, Thierry Billard, Callum Dickson, Anis Tlili, Christian M Gampe

ChemMedChem· September 2019

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Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules.
Callum J Dickson, Viktor Hornak, Dallas Bednarczyk, Jose S Duca

J Chem Inf Model· January 2019

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Calculating Kinetic Rates and Membrane Permeability from Biased Simulations.
Magd Badaoui, Adam Kells, Carla Molteni, Callum J Dickson, Viktor Hornak

J Phys Chem B· December 2018

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Building New Bridges between In Vitro and In Vivo in Early Drug Discovery: Where Molecular Modeling Meets Systems Biology.
Robert A Pearlstein, Daniel J J McKay, Viktor Hornak, Callum Dickson, Andrei Golosov

Curr Top Med Chem· September 2017

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Contributions of the membrane dipole potential to the function of voltage-gated cation channels and modulation by small molecule potentiators.
Robert A Pearlstein, Callum J Dickson, Viktor Hornak

Biochim Biophys Acta Biomembr· February 2017

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Structure-Kinetic Relationships of Passive Membrane Permeation from Multiscale Modeling.
Callum J Dickson, Viktor Hornak, Robert A Pearlstein, Jose S Duca

J Am Chem Soc· January 2017

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Imaging plasma membrane phase behaviour in live cells using a thiophene-based molecular rotor.
Michael R Dent, Ismael López-Duarte, Callum J Dickson, Phoom Chairatana, Harry L Anderson

Chem Commun (Camb)· November 2016

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Uncoupling the Structure-Activity Relationships of β2 Adrenergic Receptor Ligands from Membrane Binding.
Callum J Dickson, Viktor Hornak, Camilo Velez-Vega, Daniel J J McKay, John Reilly

J Med Chem· June 2016

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Simulation of lipid bilayer self-assembly using all-atom lipid force fields.
Åge A Skjevik, Benjamin D Madej, Callum J Dickson, Charles Lin, Knut Teigen

Phys Chem Chem Phys· April 2016

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Imaging phase separation in model lipid membranes through the use of BODIPY based molecular rotors.
Michael R Dent, Ismael López-Duarte, Callum J Dickson, Niall D Geoghegan, Jonathan M Cooper

Phys Chem Chem Phys· July 2015

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All-atom lipid bilayer self-assembly with the AMBER and CHARMM lipid force fields.
Åge A Skjevik, Benjamin D Madej, Callum J Dickson, Knut Teigen, Ross C Walker

Chem Commun (Camb)· March 2015

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Lipid14: The Amber Lipid Force Field.
Callum J Dickson, Benjamin D Madej, Age A Skjevik, Robin M Betz, Knut Teigen

J Chem Theory Comput· February 2014

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