Local charge distributions, electric dipole moments, and local electric fields influence reactivity patterns and guide regioselectivities in α-ketoglutarate-dependent non …

SP De Visser, G Mukherjee, HS Ali… - Accounts of chemical …, 2021 - ACS Publications
Conspectus Non-heme iron dioxygenases catalyze vital processes for human health related
to the biosynthesis of essential products and the biodegradation of toxic metabolites. Often …

Electric fields and enzyme catalysis

SD Fried, SG Boxer - Annual review of biochemistry, 2017 - annualreviews.org
What happens inside an enzyme's active site to allow slow and difficult chemical reactions to
occur so rapidly? This question has occupied biochemists' attention for a long time …

Nitrile infrared intensities characterize electric fields and hydrogen bonding in protic, aprotic, and protein environments

JB Weaver, J Kozuch, JM Kirsh… - Journal of the American …, 2022 - ACS Publications
Nitriles are widely used vibrational probes; however, the interpretation of their IR
frequencies is complicated by hydrogen bonding (H-bonding) in protic environments. We …

Measuring electrostatic fields in both hydrogen-bonding and non-hydrogen-bonding environments using carbonyl vibrational probes

SD Fried, S Bagchi, SG Boxer - Journal of the American Chemical …, 2013 - ACS Publications
Vibrational probes can provide a direct readout of the local electrostatic field in complex
molecular environments, such as protein binding sites and enzyme active sites. This …

Site-specific infrared probes of proteins

J Ma, IM Pazos, W Zhang, RM Culik… - Annual review of …, 2015 - annualreviews.org
Infrared spectroscopy has played an instrumental role in the study of a wide variety of
biological questions. However, in many cases, it is impossible or difficult to rely on the …

Perspectives on electrostatics and conformational motions in enzyme catalysis

P Hanoian, CT Liu, S Hammes-Schiffer… - Accounts of chemical …, 2015 - ACS Publications
Conspectus Enzymes are essential for all living organisms, and their effectiveness as
chemical catalysts has driven more than a half century of research seeking to understand …

Transparent window vibrational probes for the characterization of proteins with high structural and temporal resolution

R Adhikary, J Zimmermann, FE Romesberg - Chemical reviews, 2017 - ACS Publications
Vibrational spectroscopy provides a direct route to the physicochemical characterization of
molecules. While both IR and Raman spectroscopy have been used for decades to provide …

Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site

L Wang, SD Fried, SG Boxer… - Proceedings of the …, 2014 - National Acad Sciences
Enzymes use protein architectures to create highly specialized structural motifs that can
greatly enhance the rates of complex chemical transformations. Here, we use experiments …

Interfacial Acid–Base Equilibria and Electric Fields Concurrently Probed by In Situ Surface-Enhanced Infrared Spectroscopy

MF Delley, EM Nichols, JM Mayer - Journal of the American …, 2021 - ACS Publications
Understanding how applied potentials and electrolyte solution conditions affect interfacial
proton (charge) transfers at electrode surfaces is critical for electrochemical technologies …

Fluctuations of electric fields in the active site of the enzyme ketosteroid isomerase

VV Welborn, T Head-Gordon - Journal of the American Chemical …, 2019 - ACS Publications
We report the effect of conformational dynamics on the fluctuations of electric fields in the
active site of the enzyme ketosteroid isomerase (KSI). While KSI is considered to be a rigid …