Combining experiments and simulations using the maximum entropy principle
W Boomsma, J Ferkinghoff-Borg… - PLoS computational …, 2014 - journals.plos.org
A key component of computational biology is to compare the results of computer modelling
with experimental measurements. Despite substantial progress in the models and …
with experimental measurements. Despite substantial progress in the models and …
Structural biology by NMR: structure, dynamics, and interactions
PRL Markwick, T Malliavin, M Nilges - PLoS computational …, 2008 - journals.plos.org
The function of bio-macromolecules is determined by both their 3D structure and
conformational dynamics. These molecules are inherently flexible systems displaying a …
conformational dynamics. These molecules are inherently flexible systems displaying a …
Interpreting solution X-ray scattering data using molecular simulations
JS Hub - Current opinion in structural biology, 2018 - Elsevier
Small-angle and wide-angle X-ray scattering in solution (SAXS, WAXS, SWAXS) is an
increasingly accurate method for obtaining information on biomolecular structures …
increasingly accurate method for obtaining information on biomolecular structures …
[HTML][HTML] Cys-scanning disulfide crosslinking and bayesian modeling probe the transmembrane signaling mechanism of the histidine kinase, PhoQ
Bacteria transduce signals across the membrane using two-component systems (TCSs),
consisting of a membrane-spanning sensor histidine kinase and a cytoplasmic response …
consisting of a membrane-spanning sensor histidine kinase and a cytoplasmic response …
Topics in the theory of amorphous materials
DA Drabold - The European Physical Journal B, 2009 - Springer
In this Colloquium, I describe some current frontiers in the physics of semiconducting
amorphous materials and glasses, including a short, but self-contained discussion of …
amorphous materials and glasses, including a short, but self-contained discussion of …
Bayesian evidence and model selection
In this paper we review the concepts of Bayesian evidence and Bayes factors, also known
as log odds ratios, and their application to model selection. The theory is presented along …
as log odds ratios, and their application to model selection. The theory is presented along …
Bayesian inference applied to NMR-based configurational assignments by floating chirality distance geometry calculations
Using NMR data, the assignment of the correct 3D configuration and conformation to
unknown natural products is of pivotal importance in pharmaceutical and medicinal …
unknown natural products is of pivotal importance in pharmaceutical and medicinal …
A large data set comparison of protein structures determined by crystallography and NMR: statistical test for structural differences and the effect of crystal packing
The existence of a large number of proteins for which both nuclear magnetic resonance
(NMR) and X‐ray crystallographic coordinates have been deposited into the Protein Data …
(NMR) and X‐ray crystallographic coordinates have been deposited into the Protein Data …
Inferential structure determination of chromosomes from single-cell Hi-C data
Chromosome conformation capture (3C) techniques have revealed many fascinating
insights into the spatial organization of genomes. 3C methods typically provide information …
insights into the spatial organization of genomes. 3C methods typically provide information …
Informatics and data science in materials microscopy
PM Voyles - Current Opinion in Solid State and Materials Science, 2017 - Elsevier
The breadth, complexity, and volume of data generated by materials characterization using
various forms of microscopy has expanded significantly. Combined with increases in …
various forms of microscopy has expanded significantly. Combined with increases in …