Gene

Quantum mechanics

Algorithm

Scheme (mathematics)

Chemical physics

Biology

Energy (signal processing)

Operating system

Quantum chemical

Biochemistry

Molecule

Computer science

Filter (signal processing)

Statistical physics

Drug discovery

Chemical space

Physics

Mathematics

Sampling (signal processing)

Molecular dynamics

Mathematical analysis

Computational chemistry

Chemistry

In silico

Biological system

Chemical Dynamics

Space (punctuation)

Computer vision

Physical Chemistry Chemical Physics

We propose and discuss an efficient scheme for the <italic>in silico</italic> sampling for parts of the molecular low-energy chemical space by semiempirical tight-binding methods combined with a meta-dynamics driven search algorithm.

Automated exploration of the low-energy chemical space with fast quantum chemical methods