NMR methods to study dynamic allostery

S Grutsch, S Brüschweiler… - PLoS computational …, 2016 - journals.plos.org
Nuclear magnetic resonance (NMR) spectroscopy provides a unique toolbox of
experimental probes for studying dynamic processes on a wide range of timescales, ranging …

Applications of NMR and computational methodologies to study protein dynamics

C Narayanan, K Bafna, LD Roux, PK Agarwal… - Archives of biochemistry …, 2017 - Elsevier
Overwhelming evidence now illustrates the defining role of atomic-scale protein flexibility in
biological events such as allostery, cell signaling, and enzyme catalysis. Over the years …

Role of conformational motions in enzyme function: selected methodologies and case studies

C Narayanan, DN Bernard, N Doucet - Catalysts, 2016 - mdpi.com
It is now common knowledge that enzymes are mobile entities relying on complex atomic-
scale dynamics and coordinated conformational events for proper ligand recognition and …

Pepsin-like aspartic proteases (PAPs) as model systems for combining biomolecular simulation with biophysical experiments

S Bhakat - RSC advances, 2021 - pubs.rsc.org
Pepsin-like aspartic proteases (PAPs) are a class of aspartic proteases which shares
tremendous structural similarity with human pepsin. One of the key structural features of …

Using molecular simulation to explore the nanoscale dynamics of the plant kinome

AS Moffett, D Shukla - Biochemical Journal, 2018 - portlandpress.com
Eukaryotic protein kinases (PKs) are a large family of proteins critical for cellular response to
external signals, acting as molecular switches. PKs propagate biochemical signals by …

Toho-1 β-lactamase: backbone chemical shift assignments and changes in dynamics upon binding with avibactam

VV Sakhrani, RK Ghosh, E Hilario, KL Weiss… - Journal of biomolecular …, 2021 - Springer
Backbone chemical shift assignments for the Toho-1 β-lactamase (263 amino acids, 28.9
kDa) are reported based on triple resonance solution-state NMR experiments performed on …

Combining experimental data and computational methods for the non-computer specialist

R Cárdenas, J Martínez-Seoane, C Amero - Molecules, 2020 - mdpi.com
Experimental methods are indispensable for the study of the function of biological
macromolecules, not just as static structures, but as dynamic systems that change …

[HTML][HTML] Conformational dynamics and kinetics of protein interactions by nuclear magnetic resonance

AH Moraes, AP Valente - Journal of Magnetic Resonance Open, 2023 - Elsevier
Structural information of protein complexes is fundamental for the rational drug design and
improvement of vaccines and biosensors. Also, protein misassembly can have severe …

Structural Characteristics of Glycocins: Unraveling the Role of S-Linked Carbohydrates and Other Structural Elements

B Villavicencio, R Ligabue-Braun… - Journal of Chemical …, 2022 - ACS Publications
Glycocins are antimicrobial peptides with glycosylations, often an S-linked monosaccharide.
Their recent structure elucidation has brought forth questions about their mechanisms of …

Backbone assignments and conformational dynamics in the S. typhimurium tryptophan synthase α-subunit from solution-state NMR

VV Sakhrani, E Hilario, BG Caulkins… - Journal of biomolecular …, 2020 - Springer
Backbone assignments for the isolated α-subunit of Salmonella typhimurium tryptophan
synthase (TS) are reported based on triple resonance solution-state NMR experiments on a …