Tweet The IFM team is glad to announce that their recent investigation on the impact of AI-driven technologies on virtual screening is out. Our work suggests a new role for co-folding methods like Boltz2 in the drug discovery pipeline with potentially increased enrichments. It will be exciting to…
Tweet The IFM team in collaboration with researchers at ENS Lyon and Institut Pasteur used advanced molecular simulations to investigate how cannabinoids bind to glycine receptors, an important pharmacological target for chronic pain. They discovered that tetrahydrocannabinol (THC) and anandamide…
Tweet The IFM team provides the first structural interpretation of the allosteric modulation at the α7 nicotinic acetylcholine receptor in collaboration with world-renowned structural biologists and electro physiologists from the University of California San Diego (USA) and the Mayo Clinic College…
Abstract A [2]rotaxane built around a multi-responsive bis-acridinium macrocycle has been synthesized. Structural investigation has confirmed the interlocked nature of the molecule, and MD simulations illuminated its conformational dynamics with atomic resolution. Both halochromic and…
Tweet The IFM team in collaboration with researchers at Institut Pasteur found that ions travel through lateral fenestrations in the extracellular domain of synaptic receptors to cross the post-synaptic membrane. This discovery contradicts the conventional textbook model of ion permeation at…
Tweet IFM proposes PrepFlow, a new toolkit for chemical library preparation and management. This open-access software is expected to boost the exploitation of big data in Chemistry for structure-based drug discovery.
Tweet The IFM team proposes a novel mechanism of operation in a synthetic molecular muscle based on all-atom Molecular Dynamics and free energy calculations. Abstract The design of molecular architectures exhibiting functional motions is a promising area for disruptive technological…
Summary Entropy is a key thermodynamic property governing most biomolecular processes, including binding. Nonetheless, quantification of the configurational entropy of a single molecule in solution remains a grand challenge. Here, we present an original approach for the calculation of absolute…
Summary Nitro compounds are known to change reaction rates and kinetic concentration dependence of Brønsted‐acid‐catalyzed reactions. Yet, no mechanistic model exists to account for these observations. Herein we present an atomistic model for the catalytically active form for an alcohol…
Summary Glycine receptors (GlyR) mediate fast inhibitory neurotransmission in the brain and have been recognized as key pharmacological targets for pain. We have collected 218 unique chemical entities with documented modulatory activities at the GlyR and built a database named GRALL. This…
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