Advances in hydrogen/deuterium exchange mass spectrometry and the pursuit of challenging biological systems

EI James, TA Murphree, C Vorauer, JR Engen… - Chemical …, 2021 - ACS Publications
Solution-phase hydrogen/deuterium exchange (HDX) coupled to mass spectrometry (MS) is
a widespread tool for structural analysis across academia and the biopharmaceutical …

Developments in hydrogen/deuterium exchange mass spectrometry

JR Engen, T Botzanowski, D Peterle… - Analytical …, 2020 - ACS Publications
Chemistry” on HDX MS. 1 That review covered HDX MS applications from January 2012
through June 2014 and described the publications in terms of sector, geography, and topic …

Integrating Hydrogen Deuterium Exchange–Mass Spectrometry with Molecular Simulations Enables Quantification of the Conformational Populations of the Sugar …

R Jia, RT Bradshaw, V Calvaresi… - Journal of the American …, 2023 - ACS Publications
A yet unresolved challenge in structural biology is to quantify the conformational states of
proteins underpinning function. This challenge is particularly acute for membrane proteins …

Biochemical and structural insights into SARS-CoV-2 polyprotein processing by Mpro

R Yadav, VV Courouble, SK Dey, JJEK Harrison… - Science …, 2022 - science.org
SARS-CoV-2, a human coronavirus, is the causative agent of the COVID-19 pandemic. Its
genome is translated into two large polyproteins subsequently cleaved by viral papain-like …

Integration of Hydrogen–Deuterium Exchange Mass Spectrometry with Molecular Dynamics Simulations and Ensemble Reweighting Enables High Resolution Protein …

KC Kihn, O Purdy, V Lowe, L Slachtova… - Journal of the …, 2024 - ACS Publications
Hydrogen–Deuterium exchange mass spectrometry's (HDX-MS) utility in identifying and
characterizing protein–small molecule interaction sites has been established. The regions …

Conformational dynamics underlying atypical chemokine receptor 3 activation

O Otun, C Aljamous, E Del Nero… - Proceedings of the …, 2024 - pnas.org
Atypical Chemokine Receptor 3 (ACKR3) belongs to the G protein-coupled receptor family
but it does not signal through G proteins. The structural properties that govern the functional …

Computational modeling of molecular structures guided by hydrogen-exchange data

D Devaurs, DA Antunes, AJ Borysik - Journal of the American …, 2022 - ACS Publications
Data produced by hydrogen-exchange monitoring experiments have been used in structural
studies of molecules for several decades. Despite uncertainties about the structural …

[HTML][HTML] Data-driven molecular dynamics: a multifaceted challenge

M Bernetti, M Bertazzo, M Masetti - Pharmaceuticals, 2020 - mdpi.com
The big data concept is currently revolutionizing several fields of science including drug
discovery and development. While opening up new perspectives for better drug design and …

Conformational free-energy landscapes of a Na+/Ca2+ exchanger explain its alternating-access mechanism and functional specificity

F Marinelli, JD Faraldo-Gómez - Proceedings of the National Academy of …, 2024 - pnas.org
Secondary-active transporters catalyze the movement of myriad substances across all
cellular membranes, typically against opposing concentration gradients, and without …

Computational structure prediction for antibody-antigen complexes from hydrogen-deuterium exchange mass spectrometry: Challenges and outlook

MH Tran, CT Schoeder, KL Schey, J Meiler - Frontiers in immunology, 2022 - frontiersin.org
Although computational structure prediction has had great successes in recent years, it
regularly fails to predict the interactions of large protein complexes with residue-level …