The promised industrial applications of quantum computers often rest on their anticipated
ability to perform accurate, efficient quantum chemical calculations. Computational drug …

Cancer immunotherapy, exemplified by the remarkable clinical benefits of the immune
checkpoint blockade and chimeric antigen receptor T-cell therapy, is revolutionizing cancer …

The cGAS/STING signaling pathway is a crucial component of the innate immune system,
playing significant roles in sensing cytosolic DNA, regulating cellular senescence, and …

The Alchemical Transfer Method (ATM) is herein validated against the relative binding-free
energies (RBFEs) of a diverse set of protein–ligand complexes. We employed a streamlined …

The development of stimulator of interferon genes (STING) agonists has been of potential
applications for the treatment of cancer and infectious diseases. Based on the crystal …

Activating the stimulator of interferon genes (STING) pathway with STING agonists is an
attractive immune oncology concept to treat patients with tumors that are refractory to single …

We introduce the self-relative binding free energy (self-RBFE) approach to evaluate the
intrinsic statistical variance of dual-topology alchemical binding free energy estimators. The …

Binding free energy calculations are increasingly used in drug discovery research to predict
protein-ligand binding affinities and to prioritize candidate drug molecules accordingly. It has …

Conformational sampling of complex biomolecules is an emerging frontier in drug discovery.
Advances in lab-based structural biology and related computational approaches like …

The stimulator of interferon genes (STING) plays a significant role in immune defense and
protection against tumor proliferation. Many cyclic dinucleotide (CDN) analogues have been …