Molecular dynamics (MD) enables the study of physical systems with excellent
spatiotemporal resolution but suffers from severe timescale limitations. To address this …

Metadynamics is a popular enhanced sampling algorithm for computing the free energy
landscape of rare events by using molecular dynamics simulation. Ten years ago, Tiwary …

NAMD is a molecular dynamics program designed for high-performance simulations of very
large biological objects on CPU-and GPU-based architectures. NAMD offers scalable …

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 …

Patients with castration-resistant prostate cancer inevitably acquire resistance to
antiandrogen therapies in part because of androgen receptor (AR) mutations or splice …

Despite their intriguing photophysical and photochemical activities, naturally occurring
photoenzymes have not yet been repurposed for new-to-nature activities. Here we …

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 …

The application of computational approaches in drug discovery has been consolidated in
the last decades. These families of techniques are usually grouped under the common …

Binding of partners and mutations highly affects the conformational dynamics of KRAS4B,
which is of significance for deeply understanding its function. Gaussian accelerated …

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 …