Biomolecular simulation is increasingly central to understanding and designing biological
molecules and their interactions. Detailed, physics‐based simulation methods are …

Polyethylene terephthalate (PET) is the most abundant polyester plastic, widely used in
textiles and packaging, but, unfortunately, it is also one of the most discarded plastics after …

We present a detailed theoretical analysis of the reaction mechanism of proteolysis
catalyzed by the main protease of SARS-CoV-2. Using multiscale simulation methods, we …

We present a detailed computational analysis of the binding mode and reactivity of the novel
oral inhibitor PF-07321332 developed against the SARS-CoV-2 3CL protease. Alchemical …

Resistance to antibiotics is a public health crisis. Although carbapenems are less
susceptible to resistance than other β-lactam antibiotics, β-lactamases mediating resistance …

The formation of an amide bond is an essential step in the synthesis of materials and drugs,
and in the assembly of amino acids to form peptides. The mechanism of this reaction has …

We present the results of classical and QM/MM simulations for the inhibition of SARS‐CoV‐2
3CL protease by a hydroxymethylketone inhibitor, PF‐00835231. In the noncovalent …

We here investigate the mechanism of SARS-CoV-2 3CL protease inhibition by one of the
most promising families of inhibitors, those containing an aldehyde group as a warhead …

KPC-2 (Klebsiella pneumoniae carbapenemase-2) is a globally disseminated serine-β-
lactamase (SBL) responsible for extensive β-lactam antibiotic resistance in Gram-negative …

We computationally study the Zika NS3 helicase, a biological motor, using ATP hydrolysis
energy for nucleic acid remodeling. Through molecular mechanics and hybrid quantum …