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Science & Technology

Publications

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Nature Chemistry

Dynamic undocking and the quasi-bound state as tools for drug discovery

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Journal of Chemical Information and Modeling

Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions

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Open Access

rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acids

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Journal of Chemical Theory and Computation

Relationship between Protein Flexibility and Binding: Lessons for Structure-Based Drug Design

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Journal of Medicinal Chemistry

Molecular simulations with solvent competition quantify water displaceability and provide accurate interaction maps of protein binding sites

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Journal of Medicinal Chemistry

Binding site detection and druggability index from first principles

Posters

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