Molecular simulations such as Monte Carlo, molecular dynamics, and metadynamics have
been used to provide insight into crystallization phenomena, including nucleation and …

Urea is an important chemical with many biological and industrial applications. In this work,
we develop a first-principles polarizable force field for urea crystals and aqueous solutions …

Molecular-dynamics (MD) simulations of urea crystals of different shapes (cubic, rectangular
prismatic, and sheet) have been performed using our previously published force field for …

Molecular simulations based on classical force fields are a powerful method for shedding
light on the complex behavior of biomolecules in solution. When cosolutes are present in …

The current state-of-the-art force fields (FFs) for Na+ and Cl–ions are not capable of
simultaneously predicting the thermodynamic properties of the aqueous solution and the …

Defining a force field for the theoretical predictions of the structure and growth of
pharmaceutical crystals is very difficult because of the complex intermolecular bonding …

Despite its ubiquitous character and relevance in many branches of science and
engineering, nucleation from solution remains elusive. In this framework, molecular …

Accurate force fields are necessary for predictive molecular simulations. However,
developing force fields that accurately reproduce experimental properties is challenging …

Crystal simulations provide useful tools, along with solution simulations, to test nucleic acid
force fields, but should be interpreted with care owing to the difficulty of establishing the …

The study of crystal growth using molecular dynamics is very difficult due to the slow rate of
growth and the complex intermolecular interactions involved. In order to perform molecular …