Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

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 …

Molecular crystals play an important role in several fields of science and technology. They
frequently crystallize in different polymorphs with substantially different physical properties …

Using four different benchmark sets of molecular crystals, we establish the level of
confidence for lattice energies estimated using CE-B3LYP model energies and experimental …

Reliable prediction of the polymorphic energy landscape of a molecular crystal would yield
profound insight into drug development in terms of the existence and likelihood of late …

Computational chemistry applications have become an integral part of the drug discovery
workflow over the past 35 years. However, computational modeling in support of drug …

The prediction of the crystal structures that a given organic molecule is likely to form is an
important theoretical problem of significant interest for the pharmaceutical and agrochemical …

Predictive computational methods have the potential to significantly accelerate the discovery
of new materials with targeted properties by guiding the choice of candidate materials for …

Crystal structure prediction based on searching for the global minimum in the lattice energy
(CSP_0) is growing in use for guiding the discovery of new materials, for example, new …

Form Y04 of the compound ROY is a transient polymorph discovered by melt crystallization
in 2004, whose structure has not yet been determined. Here we report the structure of Form …