Publications by authors named "A List"
The seventh blind test of crystal structure prediction: structure ranking methods.
Acta Crystallogr B Struct Sci Cryst Eng Mater
December 2024
Article Synopsis
- Participants from 22 research groups utilized various methods, including periodic DFT-D methods, machine learning models, and empirical force fields to assess crystal structures generated from standardized sets.
- The findings indicate that DFT-D methods generally aligned well with experimental results, while one machine learning approach showed significant promise; however, the need for more efficient research methods was emphasized due to resource consumption.
The seventh blind test of crystal structure prediction: structure generation methods.
Acta Crystallogr B Struct Sci Cryst Eng Mater
December 2024
A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern.
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- The WHO and International Consensus Classification 2022 aim to improve diagnosis and treatment decisions for myelodysplastic syndromes, but disparities in their implementation exist.
- A panel of experts used a data-driven method and the Delphi consensus process to align the two classifications, focusing on genomic features to create harmonized labels for distinct clusters.
- Key findings identified nine genomic clusters, with the most significant linked to biallelic TP53 inactivation, and highlighted the inadequacy of traditional morphological assessments in capturing the complexity of these diseases.
Article Synopsis
- Myelodysplastic neoplasms/syndromes (MDS) are a diverse set of diseases marked by ineffective blood cell production.
- Recent classification systems by the World Health Organization and the International Consensus have provided more detailed categorizations of MDS based on morphology and genetics.
- A comprehensive and systematic approach is essential for the accurate diagnosis and classification of MDS, as outlined by the International Consortium for MDS (icMDS).
Introduction: Older recipient age is associated with a significant decreased risk for rejection after kidney transplantation which is incompletely understood.
Methods: In a longitudinal study, circulating alloreactive T cells were assessed of young (≤45 years) and older (≥55 years) stable kidney transplant recipients. Alloreactive T-cells were identified by CD137-expression and phenotype, cytokine producing and proliferative capacity, were evaluated using multiparameter flowcytometry.