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 nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing
an important role in areas such as climate change and the production of drugs. As the early …

Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …

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

Nucleation is the initial step in the formation of crystalline materials from solutions. Various
factors, such as environmental conditions, composition, and external fields, can influence its …

In this paper a set of computational tools for identifying the phases contained in a system
composed of atoms or molecules is introduced. The method is rooted in graph theory and …

The seeding method is an approximate approach to investigate nucleation that combines
molecular dynamics simulations with classical nucleation theory. Recently, this technique …

With the highly competitive development of chemical and pharmaceutical industries,
mastering crystal growth is becoming increasingly necessary. Modern industrial …

Crystallization processes are characterized by activated events and long timescales. These
characteristics prevent standard molecular dynamics techniques from being efficiently used …

Crystalline materials are of crucial importance to the pharmaceutical industry, as a large
number of APIs are formulated in crystalline form, occasionally in the presence of crystalline …