Efforts to combine theory and experiment to advance our knowledge of molecular processes
relevant to biophysics have been considerably enhanced by the contribution of statistical …

Recent success stories suggest that in silico protein–ligand binding free-energy calculations
are approaching chemical accuracy. However, their widespread application remains limited …

Calculating the binding free energy of integral transmembrane (TM) proteins is crucial for
understanding the mechanisms by which they recognize one another and reversibly …

The strength of binding between human angiotensin converting enzyme 2 (ACE2) and the
receptor binding domain (RBD) of viral spike protein plays a role in the transmissibility of the …

Abstract SARS-CoV-2, especially B. 1.1. 529/omicron and its sublineages, continues to
mutate to evade monoclonal antibodies and antibodies elicited by vaccination. Affinity …

A new strategy for the prediction of binding free energies of protein–protein complexes is
reported in the present article. By combining an ergodic-sampling algorithm with the so …

We demonstrate that the binding affinity of a multichain protein–protein complex, insulin
dimer, can be accurately predicted using a streamlined route of standard binding free …

Gasdermins execute programmatory cell death, known as pyroptosis, by forming medium-
sized membrane pores. Recently, the molecular structure of those pores as well as the …

Molecular dynamics (MD) simulations are widely applied to estimate absolute binding free
energies of protein–ligand and protein–protein complexes. A routinely used method for …

Understanding the intricate phenomenon of neuronal wiring in the brain is of great interest in
neuroscience. In the fruit fly, Drosophila melanogaster, the Dpr-DIP interactome has been …