The fascination and fear of snakes dates back to time immemorial, with the first scientific
treatise on snakebite envenoming, the Brooklyn Medical Papyrus, dating from ancient Egypt …

Conspectus The quantum chemical cluster approach has been used for modeling enzyme
active sites and reaction mechanisms for more than two decades. In this methodology, a …

NAMD is a molecular dynamics program designed for high-performance simulations of very
large biological objects on CPU-and GPU-based architectures. NAMD offers scalable …

Polyethylene terephthalate (PET) has been widely used to make disposable bottles, among
others, leading to massive PET waste accumulation in the environment. The discovery of the …

The area of reaction mechanism discovery simulation has taken considerable strides in
recent years. Novel methods that make hypotheses for elementary steps and …

Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …

The multiscaling quantum mechanics/molecular mechanics (QM/MM) approach was
introduced in 1976, while the extensive acceptance of this methodology started in the 1990s …

Global environmental issues and sustainable development call for new technologies for fine
chemical synthesis and waste valorization. Biocatalysis has attracted great attention as the …

The quantum chemical cluster approach is a powerful method for investigating enzymatic
reactions. Over the past two decades, a large number of highly diverse systems have been …

Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …