Extracting Atomic Contributions to Binding Free Energy Using Molecular Dynamics Simulations with Mixed Solvents (MDmix)
Nature Chemistry
Dynamic undocking and the quasi-bound state as tools for drug discovery
Journal of Chemical Information and Modeling
Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions
Open Access
rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acids
Journal of Chemical Theory and Computation
Relationship between Protein Flexibility and Binding: Lessons for Structure-Based Drug Design
Journal of Medicinal Chemistry
Molecular simulations with solvent competition quantify water displaceability and provide accurate interaction maps of protein binding sites
Journal of Medicinal Chemistry
Binding site detection and druggability index from first principles
Posters
2023 Gordon Research Conference on Lysosomal Diseases
Identification of novel allosteric β-galactosidase regulators that prevent GM1 ganglioside accumulation
Scientific Conference: AD/PD 2023 International Conference on Alzheimer’s and Parkinson’s Diseases and related neurological disorders
Small-Molecule Structurally Targeted Allosteric Regulators Of Glucocerebrosidase Show Neuroprotective Properties In Cell-Based Models Of Alzheimer’s Disease
Scientific Conference: 19th Annual WORLDSymposium
GT-02329, a structurally targeted allosteric regulator of GCase, restores GCase activity, reduces microgliosis and improves fine locomotor skills in the CBE model of neuronopathic Gaucher’s disease
XXVII World Congress on Parkinson’s Disease and Related Disorders
GT-02287, a Brain-Penetrant Structurally Targeted Allosteric Regulator for Glucocerebrosidase Shows Evidence of Pharmacological Efficacy in Models of Parkinson’s Disease
International Congress of Parkinson’s Disease and Movement Disorders 2022 Annual Meeting
GT-02287, A Brain-penetrant Structurally Targeted Allosteric Regulator of Glucocerebrosidase Shows Evidence of Pharmacological Efficacy in Conduritol β-epoxide (CBE) Models of Parkinson’s Disease
2022 SYNUCLEIN MEETING
Targeting glucocerebrosidase with structurally targeted allosteric regulators corrects abnormal phenotypes in models of Parkinson’s disease
2022 GLYCOLIPID AND SPHINGOLIPID BIOLOGY GRC
Structurally targeted allosteric regulators show promising therapeutic effect in Gaucher Disease cortical neurons
AD/PD™ 2022 International Conference on Alzheimer's and Parkinson's Diseases.
Brain-penetrant structurally targeted allosteric regulators for glucocerebrosidase (GCase) show promising pharmacological activity in models of neurodegenerative diseases
18th Annual WORLDSymposium on lysosomal disease research
Development of structurally targeted allosteric regulators for the treatment of neuronopathic Gaucher disease
World Congress on Parkinson’s Disease and Related Disorders 2021
Preclinical development of brain-penetrant structurally targeted allosteric regulators for the treatment of GBA1 Parkinson’s disease and related alpha-synucleopathies.
WORLDSymposium 2021
Insights into the mechanism of action of structurally targeted allosteric regulators for the treatment of Gaucher disease
WORLDSymposium 2021
Preclinical development of brain-penetrant structurally targeted allosteric regulators for the treatment of neuronopathic Gaucher disease
WORLDSymposium 2021
Insights into the mechanism of action of structurally targeted allosteric regulators for the treatment of GLB1-related disorders
Keystone Symposia 2020 - Brain Therapeutics
Correcting protein misfolding with Structurally Targeted Allosteric Regulators: Applications in rare diseases and brain therapeutics
WorldSymposium 2020
Allosteric regulators improving biodistribution of recombinant laronidase in Mucopolysaccharidosis type 1 (MPS1)
WorldSymposium 2020
Brain Penetrant Structurally Targeted Allosteric Regulators for Treating GLB1-Related Disorders
WorldSymposium 2019
Non-competitive pharmacological chaperones for treating GBA-related diseases
Synuclein Meeting 2019
Brain penetrant structurally targeted allosteric regulators for treating Parkinson disease and other α-synucleinopathies
