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Modeling the β-secretase cleavage site and humanizing amyloid-beta precursor protein in rat and mouse to study Alzheimer’s disease

Molecular neurodegeneration, 2020-10, Vol.15 (1), p.1-60, Article 60

2020

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Large scale relative protein ligand binding affinities using non-equilibrium alchemy

Chemical science (Cambridge), 2020, Vol.11 (4), p.1140-1152

2020

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Structural basis for the oligomerization-facilitated NLRP3 activation

Nature communications, 2024-02, Vol.15 (1), p.1164-1164, Article 1164

2024

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Application of Free Energy Perturbation for the Design of BACE1 Inhibitors

Journal of chemical information and modeling, 2016-09, Vol.56 (9), p.1856-1871

2016

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Reduction of stress responses in honey bees by synthetic ligands targeting an allatostatin receptor

Scientific reports, 2022-10, Vol.12 (1), p.16760-16760, Article 16760

2022

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Discovery of Homobivalent Bitopic Ligands of the Cannabinoid CB2 Receptor

Chemistry : a European journal, 2020-12, Vol.26 (68), p.15839-15842

2020

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Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation

Scientific reports, 2018-03, Vol.8 (1), p.4883-10, Article 4883

2018

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DeltaDelta neural networks for lead optimization of small molecule potency

Chemical science (Cambridge), 2019-12, Vol.1 (47), p.1911-1918

2019

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Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules

Scientific data, 2024-07, Vol.11 (1), p.742-14, Article 742

2024

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Predicting Activity Cliffs with Free-Energy Perturbation

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.1884-1895

2019

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Alchemical Free Energy Calculations on Membrane-Associated Proteins

Journal of chemical theory and computation, 2023-11, Vol.19 (21), p.7437-7458

2023

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Mechanisms Underlying Allosteric Molecular Switches of Metabotropic Glutamate Receptor 5

Journal of chemical information and modeling, 2019-05, Vol.59 (5), p.2456-2466

2019

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Design of a True Bivalent Ligand with Picomolar Binding Affinity for a G Protein-Coupled Receptor Homodimer

Journal of medicinal chemistry, 2018-10, Vol.61 (20), p.9335-9346

2018

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Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach

Journal of chemical theory and computation, 2023-08, Vol.19 (15), p.5058-5076

2023

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Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study

Journal of chemical theory and computation, 2017-03, Vol.13 (3), p.1439-1453

2017

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Molecular Switches of Allosteric Modulation of the Metabotropic Glutamate 2 Receptor

Structure (London), 2017-07, Vol.25 (7), p.1153-1162.e4

2017

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Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors

Molecules (Basel, Switzerland), 2019-03, Vol.24 (6), p.1098

2019

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Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica‐Exchange

Advanced theory and simulations, 2020-01, Vol.3 (1), p.1900195-n/a

2020

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Covalent Allosteric Probe for the Metabotropic Glutamate Receptor 2: Design, Synthesis, and Pharmacological Characterization

Journal of medicinal chemistry, 2019-01, Vol.62 (1), p.223-233

2019

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Molecular mechanism of positive allosteric modulation of the metabotropic glutamate receptor 2 by JNJ‐46281222

British journal of pharmacology, 2016-02, Vol.173 (3), p.588-600

2016

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A Versatile Approach to CF3-Containing 2-Pyrrolidones by Tandem Michael Addition-Cyclization: Exemplification in the Synthesis of Amidine Class BACE1 Inhibitors

Chemistry : a European journal, 2015-08, Vol.21 (33), p.11719-11726

2015

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Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling

Journal of chemical information and modeling, 2017-12, Vol.57 (12), p.2976-2985

2017

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Computationally Guided Identification of Allosteric Agonists of the Metabotropic Glutamate 7 Receptor

ACS chemical neuroscience, 2019-03, Vol.10 (3), p.1043-1054

2019

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A Versatile Approach to CF3-Containing 2-Pyrrolidones by Tandem Michael Addition-Cyclization: Exemplification in the Synthesis of Amidine Class BACE1 Inhibitors

Chemistry : a European journal, 2015-08, Vol.21 (33), p.11617-11617

2015

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Modeling the β-secretase cleavage site and humanizing amyloid-beta precursor protein in rat and mouse to study Alzheimer’s disease

Large scale relative protein ligand binding affinities using non-equilibrium alchemy

Structural basis for the oligomerization-facilitated NLRP3 activation

Application of Free Energy Perturbation for the Design of BACE1 Inhibitors

Reduction of stress responses in honey bees by synthetic ligands targeting an allatostatin receptor

Discovery of Homobivalent Bitopic Ligands of the Cannabinoid CB2 Receptor

Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation

DeltaDelta neural networks for lead optimization of small molecule potency

Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules

Predicting Activity Cliffs with Free-Energy Perturbation

Alchemical Free Energy Calculations on Membrane-Associated Proteins

Mechanisms Underlying Allosteric Molecular Switches of Metabotropic Glutamate Receptor 5

Design of a True Bivalent Ligand with Picomolar Binding Affinity for a G Protein-Coupled Receptor Homodimer

Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach

Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study

Molecular Switches of Allosteric Modulation of the Metabotropic Glutamate 2 Receptor

Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors

Discovery of 8‑Trifluoromethyl-3-cyclopropylmethyl-7-[(4-(2,4-difluorophenyl)-1-piperazinyl)methyl]-1,2,4-triazolo[4,3‑a]pyridine (JNJ-46356479), a Selective and Orally Bioavailable mGlu2 Receptor Positive Allosteric Modulator (PAM)

Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica‐Exchange

Covalent Allosteric Probe for the Metabotropic Glutamate Receptor 2: Design, Synthesis, and Pharmacological Characterization

Molecular mechanism of positive allosteric modulation of the metabotropic glutamate receptor 2 by JNJ‐46281222

A Versatile Approach to CF3-Containing 2-Pyrrolidones by Tandem Michael Addition-Cyclization: Exemplification in the Synthesis of Amidine Class BACE1 Inhibitors

Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling

Computationally Guided Identification of Allosteric Agonists of the Metabotropic Glutamate 7 Receptor

A Versatile Approach to CF3-Containing 2-Pyrrolidones by Tandem Michael Addition-Cyclization: Exemplification in the Synthesis of Amidine Class BACE1 Inhibitors

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