Molecular dynamics simulations in drug discovery and pharmaceutical development
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 …
development process. In this review, we give a broad overview of the current application …
Crystal nucleation in liquids: Open questions and future challenges in molecular dynamics simulations
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 …
an important role in areas such as climate change and the production of drugs. As the early …
[PDF][PDF] Report on the sixth blind test of organic crystal structure prediction methods
AM Reilly, RI Cooper, CS Adjiman… - … Section B: Structural …, 2016 - journals.iucr.org
The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with
five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a …
five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a …
Calcium orthophosphates: crystallization and dissolution
L Wang, GH Nancollas - Chemical reviews, 2008 - ACS Publications
Calcium orthophosphates are the main mineral constituents of bones and teeth, and there is
great interest in understanding the physical mechanisms that underlie their growth …
great interest in understanding the physical mechanisms that underlie their growth …
Prenucleation clusters and non-classical nucleation
In this contribution, we review the recent literature on an alternative crystallization pathway
involving stable clusters prior to nucleation and show that the prenucleation cluster pathway …
involving stable clusters prior to nucleation and show that the prenucleation cluster pathway …
Crystal nucleation and growth of inorganic ionic materials from aqueous solution: selected recent developments, and implications
In this review article, selected, latest theoretical, and experimental developments in the field
of nucleation and crystal growth of inorganic materials from aqueous solution are …
of nucleation and crystal growth of inorganic materials from aqueous solution are …
Water is the key to nonclassical nucleation of amorphous calcium carbonate
Calcium carbonate is a ubiquitous mineral that represents one of the most significant
biominerals, a major contributor to carbon sequestration through geological deposits, and a …
biominerals, a major contributor to carbon sequestration through geological deposits, and a …
Rare earth based nanostructured materials: synthesis, functionalization, properties and bioimaging and biosensing applications
Rare earth based nanostructures constitute a type of functional materials widely used and
studied in the recent literature. The purpose of this review is to provide a general and …
studied in the recent literature. The purpose of this review is to provide a general and …
Crystal shape engineering
In an industrial crystallization process, crystal shape strongly influences end-product quality
and functionality, as well as downstream processing. In addition, nucleation events, solvent …
and functionality, as well as downstream processing. In addition, nucleation events, solvent …
First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure
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 …
finite temperature and pressure is crucial for the field of crystal engineering and their …