Naturally produced halogenated compounds are ubiquitous across all domains of life where
they perform a multitude of biological functions and adopt a diversity of chemical structures …

ChemShell is a modular computational chemistry package with a particular focus on hybrid
quantum mechanical/molecular mechanical (QM/MM) simulations. A core set of chemical …

The applications of fluorine in drug design continue to expand, facilitated by an improved
understanding of its effects on physicochemical properties and the development of synthetic …

Nature has evolved halogenase enzymes to regioselectively halogenate a diverse range of
biosynthetic precursors, with the halogens introduced often having a profound effect on the …

Bimolecular nucleophilic substitution (SN2) mechanisms occupy a central place in the
historical development and teaching of the field of organic chemistry. Despite the importance …

The enzymatic generation of carbon–halogen bonds is a powerful strategy used by both
nature and synthetic chemists to tune the bioactivity, bioavailability and reactivity of …

Despite a long and distinguished history focused on the isolation and structural elucidation
of secondary metabolites from all classes of organisms, organic chemists have only securely …

Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …

Solid-state nuclear magnetic resonance (ssNMR) methods can probe the motions of
membrane proteins in liposomes at the atomic level and propel the understanding of …

Chemical halogenation is an important transformation in organic synthesis. Halogenations
involve the use of reactive and toxic halogens (X 2) or hydrogen halides (HX). Chemical …