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Publications

Conformational transitions and allosteric modulation in a heteromeric glycine receptor.

Gibbs E. et al, (2023), Nat Commun, 14

Evaluating the use of absolute binding free energy in the fragment optimisation process

Alibay I. et al, (2022), Communications Chemistry, 5

When is a hydrophobic gate not a hydrophobic gate?

Seiferth D. et al, (2022), J Gen Physiol, 154

Scoring Functions for Protein-Ligand Binding Affinity Prediction using Structure-Based Deep Learning: A Review.

Meli R. et al, (2022), Front Bioinform, 2

Structural insights into binding of therapeutic channel blockers in NMDA receptors.

Chou T-H. et al, (2022), Nat Struct Mol Biol, 29, 507 - 518

Spliced isoforms of the cardiac Nav1.5 channel modify channel activation by distinct structural mechanisms.

Mancino AS. et al, (2022), J Gen Physiol, 154

SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction.

Grosjean H. et al, (2022), J Comput Aided Mol Des

Binding and Activation of Serotonergic G-Protein Coupled Receptors by the Multimodal Antidepressant Vortioxetine.

Ladefoged LK. et al, (2022), ACS Chem Neurosci

Correction Schemes for Absolute Binding Free Energies Involving Lipid Bilayers.

Wu Z. and Biggin PC., (2022), J Chem Theory Comput

Cryo-EM structure of PepT2 reveals structural basis for proton-coupled peptide and prodrug transport in mammals.

Parker JL. et al, (2021), Sci Adv, 7

Controlling Intramolecular Interactions in the Design of Selective, High-Affinity, Ligands for the CREBBP Bromodomain

CONWAY S. et al, (2021), Journal of Medicinal Chemistry

Structural basis of antifolate recognition and transport by PCFT.

Parker JL. et al, (2021), Nature, 595, 130 - 134

State-dependent protein-lipid interactions of a pentameric ligand-gated ion channel in a neuronal membrane.

Dämgen MA. and Biggin PC., (2021), PLoS Comput Biol, 17

Evaluating the Performance of Water Models with Host-Guest Force Fields in Binding Enthalpy Calculations for Cucurbit[7]uril-Guest Systems.

Çınaroğlu SS. and Biggin PC., (2021), J Phys Chem B

Molecular determinants of binding of non-oxime bispyridinium nerve agent antidote compounds to the adult muscle nAChR.

Epstein M. et al, (2021), Toxicol Lett, 340, 114 - 122

Coarse-Grained Molecular Dynamics Simulations of Membrane Proteins: A Practical Guide.

Glass WG. et al, (2021), Methods Mol Biol, 2302, 253 - 273

The structure of nontypeable Haemophilus influenzae SapA in a closed conformation reveals a constricted ligand-binding cavity and a novel RNA binding motif.

Lukacik P. et al, (2021), PLoS One, 16

Fragment-Based Identification of Ligands for Bromodomain-Containing Factor 3 of Trypanosoma cruzi.

Laurin CMC. et al, (2020), ACS Infect Dis

The KDEL trafficking receptor exploits pH to tune the strength of an unusual short hydrogen bond.

Wu Z. et al, (2020), Sci Rep, 10

Identification of compounds that bind the centriolar protein SAS-6 and inhibit its oligomerisation.

Busch JMC. et al, (2020), J Biol Chem

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