Atomistic modeling can provide valuable insights into the design of novel heterogeneous
catalysts as needed nowadays in the areas of, eg, chemistry, materials science, and biology …

G protein-coupled receptors (GPCRs) are the largest human membrane protein family that
transduce extracellular signals into cellular responses. They are major pharmacological …

Force fields are a key component of physics-based molecular modeling, describing the
energies and forces in a molecular system as a function of the positions of the atoms and …

Estimating absolute binding free energies from molecular simulations is a key step in
computer-aided drug design pipelines, but the agreement between computational results …

The dissociation rate, or its reciprocal, the residence time (τ), is a crucial parameter for
understanding the duration and biological impact of biomolecular interactions. Accurate …

2024 has been an exciting year for computational sciences, with the Nobel Prize in Physics
awarded for “artificial neural network” and the Nobel Prize in Chemistry presented for …

Drug efficacy often correlates better with dissociation kinetics than binding affinity alone. To
study binding kinetics computationally, it is necessary to identify all of the possible ligand …

Studying RNA-ligand interactions and quantifying their binding thermodynamics and kinetics
are of particular relevance in the field of drug discovery. Here, we combined biochemical …

By incorporating full flexibility and enabling the quantification of crucial parameters such as
binding free energies and residence times, methods for investigating protein-ligand binding …

Understanding the mechanical behavior of the nanocomposites (NCs) can lead to the
development of drug delivery systems with improved stability, durability, and performance …