Entropy in molecular recognition by proteins

JA Caro, KW Harpole, V Kasinath… - Proceedings of the …, 2017 - National Acad Sciences
Molecular recognition by proteins is fundamental to molecular biology. Dissection of the
thermodynamic energy terms governing protein–ligand interactions has proven difficult, with …

Measuring Dynamic and Kinetic Information in the Previously Inaccessible Supra-τc Window of Nanoseconds to Microseconds by Solution NMR Spectroscopy

D Ban, TM Sabo, C Griesinger, D Lee - Molecules, 2013 - mdpi.com
Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool that has enabled
experimentalists to characterize molecular dynamics and kinetics spanning a wide range of …

Flexibility and solvation of amyloid-β hydrophobic core

L Vugmeyster, MA Clark, IB Falconer… - Journal of Biological …, 2016 - ASBMB
Amyloid fibril deposits found in Alzheimer disease patients are composed of amyloid-β (Aβ)
protein forming a number of hydrophobic interfaces that are believed to be mostly rigid. We …

Dynamic multidrug recognition by multidrug transcriptional repressor LmrR

K Takeuchi, Y Tokunaga, M Imai, H Takahashi… - Scientific reports, 2014 - nature.com
LmrR is a multidrug transcriptional repressor that controls the expression of a major
multidrug transporter, LmrCD, in Lactococcus lactis. However, the molecular mechanism by …

Probing methyl group dynamics in proteins by NMR cross-correlated dipolar relaxation and molecular dynamics simulations

AAAI Ali, F Hoffmann, LV Schäfer… - Journal of Chemical …, 2022 - ACS Publications
Nuclear magnetic resonance (NMR) spin relaxation is the most informative approach to
experimentally probe the internal dynamics of proteins on the picosecond to nanosecond …

Functional role of solvent entropy and conformational entropy of metal binding in a dynamically driven allosteric system

DA Capdevila, KA Edmonds… - Journal of the …, 2018 - ACS Publications
Allostery is a regulatory phenomenon whereby ligand binding to one site influences the
binding of the same or a different ligand to another site on a macromolecule. The physical …

Structural integrity of the A147T polymorph of mammalian TSPO

M Jaremko, Ł Jaremko, K Giller, S Becker… - …, 2015 - Wiley Online Library
Ligands of the transmembrane protein TSPO are used for imaging of brain inflammation, but
a common polymorphism in TSPO complicates their application to humans. Here we …

Enhancing NMR derived ensembles with kinetics on multiple timescales

CA Smith, A Mazur, AK Rout, S Becker, D Lee… - Journal of Biomolecular …, 2020 - Springer
Nuclear magnetic resonance (NMR) has the unique advantage of elucidating the structure
and dynamics of biomolecules in solution at physiological temperatures, where they are in …

Optimal design of adaptively sampled NMR experiments for measurement of methyl group dynamics with application to a ribosome-nascent chain complex

CA Waudby, C Burridge, J Christodoulou - Journal of Magnetic Resonance, 2021 - Elsevier
NMR measurements of cross-correlated nuclear spin relaxation provide powerful probes of
polypeptide dynamics and rotational diffusion, free from contributions due to chemical …

Resolving overlapped signals with automated FitNMR analytical peak modeling

JA Dudley, S Park, ME MacDonald, E Fetene… - Journal of Magnetic …, 2020 - Elsevier
Nuclear magnetic resonance (NMR) is a valuable tool for determining the structures of
molecules and probing their dynamics. A longstanding problem facing both small-molecule …