Publications
Explore 574 academic publications
Natural population analysis
A method of ‘‘natural population analysis’’ has been developed to calculate atomic charges and orbital populations of molecular wave functions in general atomic orbital basis se...
NIA‐AA Research Framework: Toward a biological definition of Alzheimer's disease
Abstract In 2011, the National Institute on Aging and Alzheimer's Association created separate diagnostic recommendations for the preclinical, mild cognitive impairment, and dem...
COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
Starting from the screening in conductors, an algorithm for the accurate calculation of dielectric screening effects in solvents is presented, which leads to rather simple expli...
Heart Disease and Stroke Statistics—2020 Update: A Report From the American Heart Association
Background: The American Heart Association, in conjunction with the National Institutes of Health, annually reports on the most up-to-date statistics related to heart disease, s...
Novel methods improve prediction of species’ distributions from occurrence data
Prediction of species’ distributions is central to diverse applications in ecology, evolution and conservation science. There is increasing electronic access to vast sets of occ...
The UK Biobank resource with deep phenotyping and genomic data
Abstract The UK Biobank project is a prospective cohort study with deep genetic and phenotypic data collected on approximately 500,000 individuals from across the United Kingdom...
Mild Cognitive Impairment
Patients who meet the criteria for MCI can be differentiated from healthy control subjects and those with very mild AD. They appear to constitute a clinical entity that can be c...
Accurate structure prediction of biomolecular interactions with AlphaFold 3
Abstract The introduction of AlphaFold 2 1 has spurred a revolution in modelling the structure of proteins and their interactions, enabling a huge range of applications in prote...
ColabFold: making protein folding accessible to all
Abstract ColabFold offers accelerated prediction of protein structures and complexes by combining the fast homology search of MMseqs2 with AlphaFold2 or RoseTTAFold. ColabFold’s...