Computer-aided solid form design
Susan M. Reutzel-Edens introduces the CrystEngComm themed collection on computer-aided solid form design.
In situ nanoscale visualization of solvent effects on molecular crystal surfaces
Atomic force microscopy and molecular dynamics simulations probed the crystallinity and hydrophobicity of a paracetamol crystal surface in water–ethanol mixtures. We observe the formation of a dynamic heterogenous disordered surface (DHDS) layer.
Communication
The trimorphism of 3-hydroxybenzoic acid: an experimental and computational study
A computationally driven experimental search for polymorphs of 3-hydroxybenzoic acid confirmed the third form and the small energy differences between the polymorphs.
Crystal structure prediction of energetic materials and a twisted arene with Genarris and GAtor
A molecular crystal structure prediction workflow, based on the random structure generator, Genarris, and the genetic algorithm (GA), GAtor, is successfully applied to two energetic materials and a chiral arene.
Virtual coformer screening by a combined machine learning and physics-based approach
Cocrystals as a solid form technology for improving physicochemical properties have gained increasing popularity in the pharmaceutical, nutraceutical, and agrochemical industries.
Paper
Reducing crystal structure overprediction of ibuprofen with large scale molecular dynamics simulations
Reduction of a large dataset of computationally predicted structures of ibuprofen by employing molecular dynamics and biased simulations at finite temperature and pressure.
First global analysis of the GSK database of small molecule crystal structures
Analysis of the molecular and structural features of the GSK crystal structure database and Cambridge Structural Database leads to improved reliability in hydrogen bond propensity models for pharmaceutical polymorphs.
Theoretical investigation of polymorph- and coformer-dependent photoluminescence in molecular crystals
A novel density-functional approach provides accurate predictions for the colour zoning of ROY polymorphs and the fluorescence energies of a family of 9-acetylanthracene cocrystals.
Paper
The unexpected discovery of the ninth polymorph of tolfenamic acid
A new polymorph of tolfenamic acid, form IX, has been crystallised from a simple cooling crystallisation experiment raising the question as to why this polymorph had never been reported before.
Paper
Influence of solution chemistry on the solubility, crystallisability and nucleation behaviour of eicosane in toluene : acetone mixed-solvents
Compositionally dependent solution structure is found to influence the solubility, crystallisability and nucleation mechanism of eicosane when crystallising from toluene : acetone mixed-solvent solutions.
About this collection
This Editor’s collection, guest edited by Editorial Board member Susan Reutzel-Edens, highlights a number of recent articles in the emerging area of Computer-Aided Solid Form Design. Thanks to the continuous development and advancement of algorithms for structure-based modeling and prediction, and also the greatly increased access to high performance computing and rich databases, molecule and material properties are increasingly optimized in computers before synthesis commences. The ability of computational chemistry to direct experimental efforts and rationalize outcomes has helped solidify its role in most modern solid form development programs. In this collection, several examples of cutting-edge science are showcased, including the development of machine learning algorithms to predict crystallizability, the application of crystal structure prediction to identify thermodynamically stable crystal packings, and the modeling and simulation of solid-state properties. A further collection of articles with the same title, also guest edited by Editorial Board Member Susan Reutzel-Edens can be found here.