Most important concepts reviewed in this work, shaped into a noncovalently interacting complex.

Escalation in speed of generation of TB of storage per year in our molecular dynamics (MD) databases. 2006–2010, MoDEL database with 4 TB/year. 2014–2016, the first version of BigNASim, generated 15 TB/year. 2018–2019, MoDEL_CNS, in development, producing 40 TB/year. 2020, the new high performance computing (HPC) hardware will simulate the nonredundant set of macromolecules in PDB database generating the “Dynamic PDB,” producing 1.5 PB/year.

Atomic‐level details of chemical mechanisms involved in the biosynthesis of complex natural products can be revealed through quantum chemical calculations.

Schematic view of a protein–protein binding process.

Various modified variants of the equation of motion coupled cluster theory (blue) can be combined with a number of approximations (red) to facilitate the study of large molecules.

Basic principles, strengths and limitations of computational methods for the quantification and analysis of noncovalent interactions are reviewed. The focus is on recently developed coupled cluster‐based techniques for large systems.