Predicting biomolecular binding kinetics: A review
Biomolecular binding kinetics including the association (k on) and dissociation (k off) rates
are critical parameters for therapeutic design of small-molecule drugs, peptides, and …
are critical parameters for therapeutic design of small-molecule drugs, peptides, and …
Growing ecosystem of deep learning methods for modeling protein–protein interactions
JR Rogers, G Nikolényi… - … Engineering, Design and …, 2023 - academic.oup.com
Numerous cellular functions rely on protein–protein interactions. Efforts to comprehensively
characterize them remain challenged however by the diversity of molecular recognition …
characterize them remain challenged however by the diversity of molecular recognition …
Enhanced Sampling for Conformational Changes and Molecular Mechanisms of Human NTHL1
The functionalities of proteins rely on protein conformational changes during many
processes. Identification of the protein conformations and capturing transitions among …
processes. Identification of the protein conformations and capturing transitions among …
Synthesis, crystal structure, and antiviral evaluation of new imidazopyridine-schiff base derivatives: in vitro and in silico anti-HIV studies
A series of Imidazo [1, 2-a] pyridine-Schiff base derivatives were synthesized and
characterized using 1H NMR, 13C NMR, Mass Spectrometry and FTIR techniques, and the …
characterized using 1H NMR, 13C NMR, Mass Spectrometry and FTIR techniques, and the …
Synthesis, Characterization, and antiviral evaluation of New Chalcone-Based Imidazo [1, 2-a] pyridine Derivatives: Insights from in vitro and in silico Anti-HIV studies
Given the ease of synthetic accessibility and the promising biological profile demonstrated
by both imidazo [1, 2-a] pyridine and Chalcone derivatives, a series of Chalcone-based …
by both imidazo [1, 2-a] pyridine and Chalcone derivatives, a series of Chalcone-based …
Mechanisms, thermodynamics and kinetics of ligand binding revealed from molecular simulations and machine learning
Ligand binding plays an essential role in cellular signaling. Detailed understanding of the
mechanisms, structures, thermodynamics and kinetics of ligand binding is central to drug …
mechanisms, structures, thermodynamics and kinetics of ligand binding is central to drug …