Biomolecular simulations reveal mechanisms, dynamics, and interactions of biological molecules. Here, molecular dynamics simulation of the enzyme MalL reveal structural and dynamical changes in the protein during its catalytic cycle; these simulations allow calculation of the activation heat capacity that explains the optimum temperature of its catalytic activity.

Distinctive deep generative models open a new path for efficient de novo molecule generation in computational molecular science. The framework of five distinctive deep generative models, for example, VAE-based, AAE-based, GAN-based, RNN-based, and hybrid models coupling with reinforcement learning are briefly described, providing a visual and general understanding of the underlying rationales of these models for molecule design.

Violation of the fundamental symmetry with respect to spatial inversion (parity, P) gives rise to an energy difference between nonidentical mirror image molecules. This and other consequences of parity violation in physics, chemistry and biology are discussed.

CADD in drug discovery.

Advanced methods to efficiently explore the free energy landscapes of chemical reactions are discussed in this review.