Integrating machine learning and multiscale modeling—perspectives, challenges, and opportunities in the biological, biomedical, and behavioral sciences
Fueled by breakthrough technology developments, the biological, biomedical, and
behavioral sciences are now collecting more data than ever before. There is a critical need …
behavioral sciences are now collecting more data than ever before. There is a critical need …
Biophysical experiments and biomolecular simulations: A perfect match?
S Bottaro, K Lindorff-Larsen - Science, 2018 - science.org
A fundamental challenge in biological research is achieving an atomic-level description and
mechanistic understanding of the function of biomolecules. Techniques for biomolecular …
mechanistic understanding of the function of biomolecules. Techniques for biomolecular …
The role of protein loops and linkers in conformational dynamics and allostery
Proteins are dynamic entities that undergo a plethora of conformational changes that may
take place on a wide range of time scales. These changes can be as small as the rotation of …
take place on a wide range of time scales. These changes can be as small as the rotation of …
Principles of protein structural ensemble determination
Highlights•The principles of protein structural ensemble determination are described.•The
use of experimental data averaged over multiple states is analysed.•Approaches for …
use of experimental data averaged over multiple states is analysed.•Approaches for …
Ultracompact 3D microfluidics for time-resolved structural biology
To advance microfluidic integration, we present the use of two-photon additive
manufacturing to fold 2D channel layouts into compact free-form 3D fluidic circuits with …
manufacturing to fold 2D channel layouts into compact free-form 3D fluidic circuits with …
Insights from molecular dynamics simulations for computational protein design
MC Childers, V Daggett - Molecular systems design & engineering, 2017 - pubs.rsc.org
A grand challenge in the field of structural biology is to design and engineer proteins that
exhibit targeted functions. Although much success on this front has been achieved, design …
exhibit targeted functions. Although much success on this front has been achieved, design …
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 …
Ligand binding remodels protein side-chain conformational heterogeneity
SA Wankowicz, SH de Oliveira, DW Hogan… - Elife, 2022 - elifesciences.org
While protein conformational heterogeneity plays an important role in many aspects of
biological function, including ligand binding, its impact has been difficult to quantify …
biological function, including ligand binding, its impact has been difficult to quantify …
Small, but powerful and attractive: 19F in biomolecular NMR
AM Gronenborn - Structure, 2022 - cell.com
Nuclear magnetic resonance (NMR) spectroscopy is a versatile tool for probing structure,
dynamics, folding, and interactions at atomic resolution. While naturally occurring …
dynamics, folding, and interactions at atomic resolution. While naturally occurring …
An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering
Allostery is an inherent feature of proteins, but it remains challenging to reveal the
mechanisms by which allosteric signals propagate. A clearer understanding of this intrinsic …
mechanisms by which allosteric signals propagate. A clearer understanding of this intrinsic …