Evolving SAXS versatility: solution X-ray scattering for macromolecular architecture, functional landscapes, and integrative structural biology
CA Brosey, JA Tainer - Current opinion in structural biology, 2019 - Elsevier
Highlights•SAXS captures architecture and dynamics to elucidate molecular
ensembles.•SAXS advances now probe key thermodynamic and kinetic properties of …
ensembles.•SAXS advances now probe key thermodynamic and kinetic properties of …
How to learn from inconsistencies: Integrating molecular simulations with experimental data
Molecular simulations and biophysical experiments can be used to provide independent
and complementary insights into the molecular origin of biological processes. A particularly …
and complementary insights into the molecular origin of biological processes. A particularly …
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 …
Combining molecular dynamics simulations with small-angle X-ray and neutron scattering data to study multi-domain proteins in solution
Many proteins contain multiple folded domains separated by flexible linkers, and the ability
to describe the structure and conformational heterogeneity of such flexible systems pushes …
to describe the structure and conformational heterogeneity of such flexible systems pushes …
Determination of protein structural ensembles by hybrid-resolution SAXS restrained molecular dynamics
C Paissoni, A Jussupow… - Journal of Chemical Theory …, 2020 - ACS Publications
Small-angle X-ray scattering (SAXS) experiments provide low-resolution but valuable
information about the dynamics of biomolecular systems, which could be ideally integrated …
information about the dynamics of biomolecular systems, which could be ideally integrated …
Bayesian inference of protein conformational ensembles from limited structural data
W Potrzebowski, J Trewhella… - PLoS computational …, 2018 - journals.plos.org
Many proteins consist of folded domains connected by regions with higher flexibility. The
details of the resulting conformational ensemble play a central role in controlling interactions …
details of the resulting conformational ensemble play a central role in controlling interactions …
Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication …
The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) replication
transcription complex (RTC) is a multi-domain protein responsible for replicating and …
transcription complex (RTC) is a multi-domain protein responsible for replicating and …
Quantitative comparison between sub-millisecond time resolution single-molecule FRET measurements and 10-second molecular simulations of a biosensor protein
Molecular Dynamics (MD) simulations seek to provide atomic-level insights into
conformationally dynamic biological systems at experimentally relevant time resolutions …
conformationally dynamic biological systems at experimentally relevant time resolutions …
Intelligent resolution: Integrating cryo-em with ai-driven multi-resolution simulations to observe the sars-cov-2 replication-transcription machinery in action
The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) replication
transcription complex (RTC) is a multi-domain protein responsible for replicating and …
transcription complex (RTC) is a multi-domain protein responsible for replicating and …
[HTML][HTML] Integrating solvation shell structure in experimentally driven molecular dynamics using x-ray solution scattering data
In the past few decades, prediction of macromolecular structures beyond the native
conformation has been aided by the development of molecular dynamics (MD) protocols …
conformation has been aided by the development of molecular dynamics (MD) protocols …