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Publications

Mutate and Conjugate: A Method to Enable Rapid In-Cell Target Validation.

Thomas AM. et al, (2023), ACS Chem Biol

Computed Protein-Protein Enthalpy Signatures as a Tool for Identifying Conformation Sampling Problems.

Çınaroğlu SS. and Biggin PC., (2023), J Chem Inf Model, 63, 6095 - 6108

Side Groups Convert the α7 Nicotinic Receptor Agonist Ether Quinuclidine into a Type I Positive Allosteric Modulator.

Viscarra F. et al, (2023), ACS Chem Neurosci, 14, 2876 - 2887

Correction: Limitations of non-polarizable force fields in describing anion binding poses in non-polar synthetic hosts.

Seiferth D. et al, (2023), Phys Chem Chem Phys, 25

Limitations of non-polarizable force fields in describing anion binding poses in non-polar synthetic hosts.

Seiferth D. et al, (2023), Phys Chem Chem Phys

The role of loop dynamics in the prediction of ligand-protein binding enthalpy.

Çınaroğlu SS. and Biggin PC., (2023), Chem Sci, 14, 6792 - 6805

Tackling Hysteresis in Conformational Sampling: How to Be Forgetful with MEMENTO.

Lichtinger SM. and Biggin PC., (2023), J Chem Theory Comput

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

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