High‐performance computing in the upcoming exascale era will accelerate tremendously computer‐aided drug design.

Key aspects of computational heterogeneous catalysis are analyzed by taking the case of CO2 conversion as an example

Implicit solvation models based on continuum electrostatics provide conceptually simple and computationally convenient boundary conditions to model solution‐phase quantum chemistry.

A molecular model of the anthrax toxin. In light blue, we show the anthrax channel, which is embedded in a membrane separating the endosome and the cytosol (the membrane is not shown). In yellow and red, we show steps in the translocation process of the lethal factor of anthrax. The loose N terminal chain (red—reactant and yellow—product) slides first into the channel until it hits the ϕ clamp. Using Milestoning, we computed the free energy profile and the rate of the translocation process. The figure is adapted from reference Ma P, Carednas AE, Chaughari ML, Elber R, Rempe SB. The impact of protonation on early translocation of anthrax lethal factor: Kinetics from molecular dynamics simulations and milestoning theory. J Am Chem Soc. 2017;139:14837–14840 with permission. The model is based on the crystal structure of Feld GK, Thoren KL, Kintzer AF, et al. Structural basis for the unfolding of anthrax lethal factor by protective antigen oligomers. Nat Struct Mol Biol. 2010;17(11):1383–U245.

Artistic depiction of the combination of quantum mechanical and molecular mechanical approaches.