A profound understanding of the physicochemical properties of organic crystals is crucial for
topics from material science to drug discovery. Using molecular dynamics (MD) simulations …

A set of model compounds covering a range of polarity and flexibility have been simulated
using GAFF, CHARMM22, OPLS and MM3 force fields to examine how well classical …

Molecular dynamics (MD) simulations are capable of giving considerable insight into the
polymorphism of organic molecules, a problem of major concern to the pharmaceutical and …

The CLP-dyncry molecular dynamics (MD) program suite and force field environment is
introduced and validated with its ad hoc features for the treatment of organic crystalline …

The mechanical properties of crystalline materials can have an impact on different aspects of
solid dosage form design and manufacturing. Experimental determination of these quantities …

The understanding of the structure, stability, and response properties of molecular crystals at
finite temperature and pressure is crucial for the field of crystal engineering and their …

An important unsolved problem in materials science is prediction of the thermodynamic
stability of organic crystals and their solubility from first principles. Solubility can be defined …

Controlling polymorphism in molecular crystals is crucial in the pharmaceutical, dye, and
pesticide industries. However, its theoretical description is extremely challenging, due to the …

Solid-to-solid polymorphic transitions are a common phenomenon in organic crystals. The
different interactions that play a role in these transitions are however far from understood. In …

Parrinello–Rahman pressure-control algebra with an anisotropic external stress field,
coupled with recently developed, accurate atom–atom potentials, has been incorporated …