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

Polymers, with the capacity to tunably alter properties and response based on manipulation
of their chemical characteristics, are attractive components in biomaterials. Nevertheless …

Existing reaction transition state (TS) databases are comparatively small and lack chemical
diversity. Here, this data gap has been addressed using the concept of a graphically-defined …

The development of accurate transferable force fields is key to realizing the full potential of
atomistic modeling in the study of biological processes such as protein–ligand binding for …

Force fields are a key component of physics-based molecular modeling, describing the
energies and forces in a molecular system as a function of the positions of the atoms and …

Hydrofluorocarbon (HFC) refrigerants with zero ozone-depleting potential have replaced
chlorofluorocarbons and are now ubiquitous. However, some HFCs have high global …

The covalent modification of proteins with polymers is a well-established method for
improving the pharmacokinetic properties of therapeutically valuable biologics. The …

The scale of the parameter optimisation problem in traditional molecular mechanics force
field construction means that design of a new force field is a long process, and sub-optimal …

Rotator phases are rotationally disordered yet crystalline stable states found in many
materials. The presence of a rotator phase leads to unique properties that influence …

Polymer and chemically modified biopolymer systems present unique challenges to
traditional molecular simulation preparation workflows. First, typical polymer and …