Anomeric effect, hyperconjugation and electrostatics: Lessons from complexity in a classic stereoelectronic phenomenon

IV Alabugin, L Kuhn, NV Krivoshchapov… - Chemical Society …, 2021 - pubs.rsc.org
Understanding the interplay of multiple components (steric, electrostatic, stereoelectronic,
dispersive, etc.) that define the overall energy, structure, and reactivity of organic molecules …

[HTML][HTML] Fungal cellulases

CM Payne, BC Knott, HB Mayes, H Hansson… - Chemical …, 2015 - ACS Publications
Lignocellulosic biomass has enormous potential to contribute to worldwide energy,
chemical, and material demands in a renewable, sustainable manner. In the United States …

Multifaceted computational modeling in glycoscience

S Perez, O Makshakova - Chemical Reviews, 2022 - ACS Publications
Glycoscience assembles all the scientific disciplines involved in studying various molecules
and macromolecules containing carbohydrates and complex glycans. Such an ensemble …

The molecular basis of polysaccharide cleavage by lytic polysaccharide monooxygenases

KEH Frandsen, TJ Simmons, P Dupree… - Nature chemical …, 2016 - nature.com
Lytic polysaccharide monooxygenases (LPMOs) are copper-containing enzymes that
oxidatively break down recalcitrant polysaccharides such as cellulose and chitin. Since their …

Reaction Mechanisms in Carbohydrate-Active Enzymes: Glycoside Hydrolases and Glycosyltransferases. Insights from ab Initio Quantum Mechanics/Molecular …

A Ardèvol, C Rovira - Journal of the American Chemical Society, 2015 - ACS Publications
Carbohydrate-active enzymes such as glycoside hydrolases (GHs) and glycosyltransferases
(GTs) are of growing importance as drug targets. The development of efficient competitive …

Glycosidase-targeting small molecules for biological and therapeutic applications

Y Kim, H Li, J Choi, J Boo, H Jo, JY Hyun… - Chemical Society …, 2023 - pubs.rsc.org
Glycosidases are ubiquitous enzymes that catalyze the hydrolysis of glycosidic linkages in
oligosaccharides and glycoconjugates. These enzymes play a vital role in a wide variety of …

Chemical kinetics and mechanisms of complex systems: A perspective on recent theoretical advances

SJ Klippenstein, VS Pande… - Journal of the American …, 2014 - ACS Publications
This Perspective presents a personal overview of the current status of the theory of chemical
kinetics and mechanisms for complex processes. We attempt to assess the status of the field …

An overview of activity-based probes for glycosidases

L Wu, Z Armstrong, SP Schröder, C de Boer… - Current opinion in …, 2019 - Elsevier
Highlights•Glycosidases carry out many essential functions across all domains of
life.•Activity-based probes can interrogate complex biological samples for glycosidase …

Glycosynthesis in a waterworld: new insight into the molecular basis of transglycosylation in retaining glycoside hydrolases

B Bissaro, P Monsan, R Fauré… - Biochemical …, 2015 - portlandpress.com
Carbohydrates are ubiquitous in Nature and play vital roles in many biological systems.
Therefore the synthesis of carbohydrate-based compounds is of considerable interest for …

The mechanism of cellulose hydrolysis by a two-step, retaining cellobiohydrolase elucidated by structural and transition path sampling studies

BC Knott, M Haddad Momeni, MF Crowley… - Journal of the …, 2014 - ACS Publications
Glycoside hydrolases (GHs) cleave glycosidic linkages in carbohydrates, typically via
inverting or retaining mechanisms, the latter of which proceeds via a two-step mechanism …