Cargando…
CrystalClear: an open, modular protocol for predicting molecular crystal growth from solution
We present a new protocol for the prediction of free energies that determine the growth of sites in molecular crystals for subsequent use in Monte Carlo simulations using tools such as CrystalGrower [Hill et al., Chemical Science, 2021, 12, 1126–1146]. Key features of the proposed approach are that...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2023
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10321482/ https://www.ncbi.nlm.nih.gov/pubmed/37416706 http://dx.doi.org/10.1039/d2sc06761g |