Driven by a steady improvement of computational hardware and significant progress in ab
initio method development, quantum-mechanical approaches can now be applied to large …

Motion planning is a fundamental problem in robotics that has motivated research since
more than three decades ago. A large variety of algorithms have been proposed to compute …

The direct nucleic acid repair dioxygenase FTO is an enzyme that demethylates N 6-
methyladenosine (m6A) residues in mRNA in vitro and inside cells. FTO is the first RNA …

Benchmarks for molecular docking have historically focused on re-docking the cognate
ligand of a well-determined protein–ligand complex to measure geometric pose prediction …

Interaction of flavokawain B (FB), a multitherapeutic flavonoid from Alpinia mutica with the
major transport protein, human serum albumin (HSA), was investigated using different …

β-propellers that bind polyphosphoinositides (PROPPINs), a eukaryotic WD-40 motif-
containing protein family, bind via their predicted β-propeller fold the polyphosphoinositides …

The identification of interactions between drugs and target proteins plays a key role in the
process of genomic drug discovery. It is both consuming and costly to determine drug–target …

From computational simulations of a serotonin 2A receptor (5-HT2AR) model complexed
with pharmacologically and structurally diverse ligands we identify different conformational …

Multidrug resistance proteins that belong to the ATP-binding cassette family like the human
P-glycoprotein (ABCB1 or Pgp) are responsible for many failed cancer and antiviral …

About 15 years ago, the steered molecular dynamics (SMD) was used to probe binding of
ligand to biomolecule surfaces but in terms of drug design this approach has only recently …