Gaussian accelerated molecular dynamics (GaMD) is a robust computational method for
simultaneous unconstrained enhanced sampling and free energy calculations of …

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 …

The ongoing pandemic of coronavirus disease 2019 (COVID-19) caused by severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2) urgently needs an effective cure. 3CL …

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 …

The adenosine A1 receptor (A1R) is a promising therapeutic target for non-opioid analgesic
agents to treat neuropathic pain,. However, development of analgesic orthosteric A1R …

CRISPR-Cas9 has become a facile genome editing technology, yet the structural and
mechanistic features underlying its function are unclear. Here, we perform extensive …

Dear editors In the battle between CRISPR-Cas* prokaryotic immune systems and the
elements that they target, a diverse array of ''anti-CRISPR''proteins have evolved. These …

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 …

CRISPR–Cas9 is a widely employed genome-editing tool with functionality reliant on the
ability of the Cas9 endonuclease to introduce site-specific breaks in double-stranded DNA …