CRISPR–Cas systems provide resistance against foreign mobile genetic elements and have
a wide range of genome editing and biotechnological applications. In this Review, we …

Binding kinetic parameters can be correlated with drug efficacy, which in recent years led to
the development of various computational methods for predicting binding kinetic rates and …

S-Adenosyl-l-methionine (SAM)-responsive riboswitches play a central role in the regulation
of bacterial gene expression at the level of transcription attenuation or translation inhibition …

Heterodimerization of the metabotropic glutamate receptors (mGlus) has shown importance
in the functional modulation of the receptors and offers potential drug targets for treating …

Phase transitions are a common phenomenon in condensed matter and act as a critical
degree of freedom that can be employed to tailor the mechanical or electronic properties of …

Serotonin transporter (SERT) plays a fundamental role in taking the synaptic cleft serotonin
back to the presynaptic neuron. The discovery of allosteric SERT modulators represents the …

Deciphering the molecular mechanisms of enzymatic allosteric regulation requires the
structural characterization of functional states and also their time evolution toward the …

G-protein-coupled receptors (GPCRs) receive signals from ligands with different efficacies,
and transduce to heterotrimeric G-proteins to generate different degrees of physiological …

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 …

We introduce a Gaussian-accelerated molecular dynamics (GaMD), deep learning (DL), and
free energy profiling workflow (GLOW) to predict molecular determinants and map free …