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

Molecular simulations are an essential asset in the first steps of drug design campaigns.
However, the requirement of high-throughput limits applications mainly to qualitative …

The constant development of computer systems and infrastructure has allowed
computational chemistry to become an important component of environmental chemistry …

Abstract Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), the causative
agent of COVID-19, is constantly evolving, requiring continuous genomic surveillance. In this …

The expansion of the chemical space to tangible libraries containing billions of
synthesizable molecules opens exciting opportunities for drug discovery, but also …

Molecular-level investigations of the Central Nervous System have been revolutionized by
the development of computational methods, computing power, and capacity advances …

Melatonin receptors MT1 and MT2 are G protein-coupled receptors that mediate the effects
of melatonin, a hormone involved in circadian rhythms and other physiological functions …

Yellow fever outbreaks are prevalent, particularly in endemic regions. Given the lack of an
established treatment for this disease, significant attention has been directed toward …

Proteins carry out their biological activity as dynamic structures and populate in solution or in
biological membranes structural distributions with different degrees of heterogeneity. The …

Molecular modeling soon attracted the attention of Medicinal Chemistry researchers, given
the importance of molecular structure for understanding the mode of action and for …