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Allosteric Modulator Discovery: From Serendipity to Structure-Based Design

Journal of medicinal chemistry, 2019-07, Vol.62 (14), p.6405-6421

2019

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Activation pathway of a G protein-coupled receptor uncovers conformational intermediates as targets for allosteric drug design

Nature communications, 2021-08, Vol.12 (1), p.4721-15, Article 4721

2021

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Molecular recognition of an acyl-peptide hormone and activation of ghrelin receptor

Nature communications, 2021-08, Vol.12 (1), p.5064-5064, Article 5064

2021

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Ligand recognition and G-protein coupling selectivity of cholecystokinin A receptor

Nature chemical biology, 2021-12, Vol.17 (12), p.1238-1244

2021

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Structural basis of leukotriene B4 receptor 1 activation

Nature communications, 2022-03, Vol.13 (1), p.1156-1156, Article 1156

2022

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Molecular basis for allosteric agonism and G protein subtype selectivity of galanin receptors

Nature communications, 2022-03, Vol.13 (1), p.1364-1364, Article 1364

2022

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Enhancing geometric representations for molecules with equivariant vector-scalar interactive message passing

Nature communications, 2024-01, Vol.15 (1), p.313-313, Article 313

2024

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Computational methods-guided design of modulators targeting protein-protein interactions (PPIs)

European journal of medicinal chemistry, 2020-12, Vol.207, p.112764, Article 112764

2020

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Improving machine learning force fields for molecular dynamics simulations with fine-grained force metrics

The Journal of chemical physics, 2023-07, Vol.159 (3)

2023

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Mechanism of allosteric activation of SIRT6 revealed by the action of rationally designed activators

Acta pharmaceutica Sinica. B, 2021-05, Vol.11 (5), p.1355-1361

2021

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Zinc-mediated conformational preselection mechanism in the allosteric control of DNA binding to the zinc transcriptional regulator (ZitR)

Scientific reports, 2020-08, Vol.10 (1), p.13276-13276, Article 13276

2020

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Structural identification of lysophosphatidylcholines as activating ligands for orphan receptor GPR119

Nature structural & molecular biology, 2022-09, Vol.29 (9), p.863-870

2022

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Identification of a carbohydrate recognition motif of purinergic receptors

eLife, 2023-11, Vol.12

2023

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Loss of Spike N370 glycosylation as an important evolutionary event for the enhanced infectivity of SARS-CoV-2

Cell research, 2022-03, Vol.32 (3), p.315-318

2022

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Structural insights into ligand recognition and activation of the medium-chain fatty acid-sensing receptor GPR84

Nature communications, 2023-06, Vol.14 (1), p.3271-3271, Article 3271

2023

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Molecular basis of ligand recognition and activation of human V2 vasopressin receptor

Cell research, 2021-08, Vol.31 (8), p.929-931

2021

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Structural basis of peptide recognition and activation of endothelin receptors

Nature communications, 2023-03, Vol.14 (1), p.1268-1268, Article 1268

2023

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Mechanism of hormone and allosteric agonist mediated activation of follicle stimulating hormone receptor

Nature communications, 2023-01, Vol.14 (1), p.519-519, Article 519

2023

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Structural insights into ligand recognition, selectivity, and activation of bombesin receptor subtype-3

Cell reports (Cambridge), 2024-08, Vol.43 (8), p.114511, Article 114511

2024

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Highly accurate carbohydrate-binding site prediction with DeepGlycanSite

Nature communications, 2024-06, Vol.15 (1), p.5163-13

2024

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Structure insights into selective coupling of G protein subtypes by a class B G protein-coupled receptor

Nature communications, 2022-11, Vol.13 (1), p.6670-6670, Article 6670

2022

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Conformational Selection Mechanism Provides Structural Insights into the Optimization of APC-Asef Inhibitors

Molecules (Basel, Switzerland), 2021-02, Vol.26 (4), p.962

2021

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Author Correction: Structural insights into ligand recognition and activation of the medium-chain fatty acid-sensing receptor GPR84

Nature communications, 2023-07, Vol.14 (1), p.3974-3974, Article 3974

2023

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AIMD-Chig: Exploring the conformational space of a 166-atom protein Chignolin with ab initio molecular dynamics

Scientific data, 2023-08, Vol.10 (1), p.549-549, Article 549

2023

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Structural basis for hormone recognition and distinctive Gq protein coupling by the kisspeptin receptor

Cell reports (Cambridge), 2024-07, Vol.43 (7), p.114389, Article 114389

2024

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Allosteric Modulator Discovery: From Serendipity to Structure-Based Design

Activation pathway of a G protein-coupled receptor uncovers conformational intermediates as targets for allosteric drug design

Molecular recognition of an acyl-peptide hormone and activation of ghrelin receptor

Ligand recognition and G-protein coupling selectivity of cholecystokinin A receptor

Structural basis of leukotriene B4 receptor 1 activation

Molecular basis for allosteric agonism and G protein subtype selectivity of galanin receptors

Enhancing geometric representations for molecules with equivariant vector-scalar interactive message passing

Computational methods-guided design of modulators targeting protein-protein interactions (PPIs)

Improving machine learning force fields for molecular dynamics simulations with fine-grained force metrics

Mechanism of allosteric activation of SIRT6 revealed by the action of rationally designed activators

Zinc-mediated conformational preselection mechanism in the allosteric control of DNA binding to the zinc transcriptional regulator (ZitR)

Structural identification of lysophosphatidylcholines as activating ligands for orphan receptor GPR119

Identification of a carbohydrate recognition motif of purinergic receptors

Loss of Spike N370 glycosylation as an important evolutionary event for the enhanced infectivity of SARS-CoV-2

Structural insights into ligand recognition and activation of the medium-chain fatty acid-sensing receptor GPR84

Molecular basis of ligand recognition and activation of human V2 vasopressin receptor

Structural basis of peptide recognition and activation of endothelin receptors

Mechanism of hormone and allosteric agonist mediated activation of follicle stimulating hormone receptor

Structural insights into ligand recognition, selectivity, and activation of bombesin receptor subtype-3

Highly accurate carbohydrate-binding site prediction with DeepGlycanSite

Structure insights into selective coupling of G protein subtypes by a class B G protein-coupled receptor

Conformational Selection Mechanism Provides Structural Insights into the Optimization of APC-Asef Inhibitors

Author Correction: Structural insights into ligand recognition and activation of the medium-chain fatty acid-sensing receptor GPR84

AIMD-Chig: Exploring the conformational space of a 166-atom protein Chignolin with ab initio molecular dynamics

Structural basis for hormone recognition and distinctive Gq protein coupling by the kisspeptin receptor

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