Mutate and Conjugate: A Method to Enable Rapid In-Cell Target Validation.
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Computed Protein-Protein Enthalpy Signatures as a Tool for Identifying Conformation Sampling Problems.
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Side Groups Convert the α7 Nicotinic Receptor Agonist Ether Quinuclidine into a Type I Positive Allosteric Modulator.
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Correction: Limitations of non-polarizable force fields in describing anion binding poses in non-polar synthetic hosts.
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Limitations of non-polarizable force fields in describing anion binding poses in non-polar synthetic hosts.
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The role of loop dynamics in the prediction of ligand-protein binding enthalpy.
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Tackling Hysteresis in Conformational Sampling: How to Be Forgetful with MEMENTO.
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Conformational transitions and allosteric modulation in a heteromeric glycine receptor.
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Evaluating the use of absolute binding free energy in the fragment optimisation process
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When is a hydrophobic gate not a hydrophobic gate?
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Scoring Functions for Protein-Ligand Binding Affinity Prediction using Structure-Based Deep Learning: A Review.
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Structural insights into binding of therapeutic channel blockers in NMDA receptors.
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Spliced isoforms of the cardiac Nav1.5 channel modify channel activation by distinct structural mechanisms.
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SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction.
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Binding and Activation of Serotonergic G-Protein Coupled Receptors by the Multimodal Antidepressant Vortioxetine.
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Correction Schemes for Absolute Binding Free Energies Involving Lipid Bilayers.
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Cryo-EM structure of PepT2 reveals structural basis for proton-coupled peptide and prodrug transport in mammals.
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Controlling Intramolecular Interactions in the Design of Selective, High-Affinity, Ligands for the CREBBP Bromodomain
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Structural basis of antifolate recognition and transport by PCFT.
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State-dependent protein-lipid interactions of a pentameric ligand-gated ion channel in a neuronal membrane.
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