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 …

Molecular dynamics (MD) enables the study of physical systems with excellent
spatiotemporal resolution but suffers from severe timescale limitations. To address this …

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 …

Crystal nucleation is relevant across the domains of fundamental and applied sciences.
However, in many cases, its mechanism remains unclear due to a lack of temporal or spatial …

We introduce a new fingerprint that allows distinguishing between liquid-like and solid-like
atomic environments. This fingerprint is based on an approximate expression for the entropy …

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

The efficient calculation of nucleation collective variables (CVs) is one of the main limitations
to the application of enhanced sampling methods to the investigation of nucleation …

In the field of industrial crystallization, liquid–liquid phase separation (LLPS) easily makes
the crystallization process into an uncontrollable state, making it extremely difficult for people …

Crystallization is a process of great practical relevance in which rare but crucial fluctuations
lead to the formation of a solid phase starting from the liquid. As in all first order first …

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 …