Themed collection Festschrift for Judith Herzfeld
Adventures in interdisciplinary science: a half century at the nexus between chemistry, physics and biology
A look back over five decades of research.
Phys. Chem. Chem. Phys., 2024,26, 6483-6489
https://doi.org/10.1039/D4CP90021A
Art, fact and artifact: reflections on the cross-talk between theory and experiment
The traditional synergy between theory and experiment has been made vulnerable by advances in each realm that require highly specialized expertise. Lessons and recommendations are drawn from reviews of several cases.
Phys. Chem. Chem. Phys., 2024,26, 9848-9855
https://doi.org/10.1039/D4CP00005F
Copper binding alters the core structure of amyloid fibrils formed by Y145Stop human prion protein
Binding of copper(II) to Y145Stop human prion protein leads to formation of an amyloid structural strain that is distinct from that obtained for amyloid fibrils of the same protein formed in the absence of bound copper(II).
Phys. Chem. Chem. Phys., 2024,26, 26489-26496
https://doi.org/10.1039/D4CP03593C
The effect of Ficoll 70 on thermally-induced and chemically-induced conformational transitions of an RTX protein is quantitatively accounted for by a unified excluded volume model
A unified excluded volume model based upon the effective hard particle approximation is developed and used to quantitatively model previously published experimental measurements of the effect of adding high concentrations of an “inert” polymer on conformational transitions of the toxin protein RCL.
Phys. Chem. Chem. Phys., 2024,26, 24461-24469
https://doi.org/10.1039/D4CP02213K
How lithium-ion batteries work conceptually: thermodynamics of Li bonding in idealized electrodes
The energy-releasing movement of Li+ and e− in lithium-ion batteries is explained based on a quantitative analysis of cohesive energies, including transition-metal ionization energies.
Phys. Chem. Chem. Phys., 2024,26, 24157-24171
https://doi.org/10.1039/D4CP00818A
Conditions under which a natural iterative method for calculating the orientation distribution of rodlike particles decreases the free energy at each step
For physically meaningful particle interactions, a natural iteration of the orientation distribution function decreases the free energy, F, at each step and, in practice, converges at a local free energy minimum.
Phys. Chem. Chem. Phys., 2024,26, 23893-23909
https://doi.org/10.1039/D4CP02217C
The retinal chromophore environment in an inward light-driven proton pump studied by solid-state NMR and hydrogen-bond network analysis
The mechanism of inward proton transport in a microbial rhodopsin suggested by solid-state NMR spectroscopy and molecular dynamics simulations.
Phys. Chem. Chem. Phys., 2024,26, 24090-24108
https://doi.org/10.1039/D4CP02611J
Low-temperature FTIR spectroscopy of the L/Q switch of proteorhodopsin
Low-temperature FTIR spectroscopy of L105Q GPR monitored the conversion of the GPR structure into a BPR structure in terms of the local environments of the retinal chromophore, by which color is converted known as the L/Q switch.
Phys. Chem. Chem. Phys., 2024,26, 22959-22967
https://doi.org/10.1039/D4CP02248C
Structure and dynamics of the proton-selective histidine and the gating tryptophan in an inward rectifying hybrid influenza B and A virus M2 proton channel
Solid-state NMR spectra of a mutant influenza B M2 protein shine light on how charged residues near a tryptophan impact proton shuttling by a key histidine, thus regulating the proton conduction direction in this family of proton channels.
Phys. Chem. Chem. Phys., 2024,26, 20629-20644
https://doi.org/10.1039/D4CP01648C
Quantitative analysis of charge transfer plasmons in silver nanocluster dimers using semiempirical methods
The CTP and BDP modes of Ag nanocluster dimers have been studied using INDO/CIS. INDO/CIS is capable of predicting the emergence of CTP modes and quantifying the CTP character in Ag dimers at low computational cost.
Phys. Chem. Chem. Phys., 2024,26, 19138-19160
https://doi.org/10.1039/D4CP01393J
Tracking protein–protein interactions by NMR: conformational selection in human steroidogenic cytochrome P450 CYP17A1 induced by cytochrome b5
Extensive sequential NMR resonance assignments in the human steroidogenic cytochrome P450 CYP17A1 permit detailed analysis of the interaction of cytochrome b5 with CYP17A1 that stimulates the ultimate production of testosterone and estrogen.
Phys. Chem. Chem. Phys., 2024,26, 16980-16988
https://doi.org/10.1039/D4CP01268B
An integrated approach towards extracting structural characteristics of chlorosomes from a bchQ mutant of Chlorobaculum tepidum
The structure of the bchQ mutant of Cba. tepidum, with predominantly [8-Et, 12-Et]BChl c, is resolved using solid-state NMR, cryo-EM, and optical spectroscopy. Syn–anti parallel stacks run vertically with a subunit axial displacement of 1.49 nm.
Phys. Chem. Chem. Phys., 2024,26, 15856-15867
https://doi.org/10.1039/D4CP00221K
Structural characterization of E22G Aβ1–42 fibrils via1H detected MAS NMR
Amyloid fibrils have been implicated in the pathogenesis of several neurodegenerative diseases, the most prevalent example being Alzheimer's disease (AD).
Phys. Chem. Chem. Phys., 2024,26, 14664-14674
https://doi.org/10.1039/D4CP00553H
Background signal suppression by opposite polarity subtraction for targeted DNP NMR spectroscopy on mixture samples
A novel method for background signal suppression is introduced to improve the selectivity of dynamic nuclear polarization (DNP) NMR spectroscopy in the study of target molecules within complex mixtures.
Phys. Chem. Chem. Phys., 2024,26, 9880-9890
https://doi.org/10.1039/D3CP06280E
Rigidifying of the internal dynamics of amyloid-beta fibrils generated in the presence of synaptic plasma vesicles
We probed the changes in internal flexibility of amyloid-β fibrils grown with synaptic plasma vesicles using 2H solid-state NMR methods and TEM. A rigidifying effect is observed in comparison to the wild-type fibrils made without the vesicles.
Phys. Chem. Chem. Phys., 2024,26, 5466-5478
https://doi.org/10.1039/D3CP04824A
Binding of carboxylate and water to monovalent cations
Water plays an important role in the binding of cations with carboxylates. DFT studies show nW = 2 waters combine with nA = 2 negatively-charged acetates to form the complexes with lowest free energies for Li, Na, and K ions in the gas phase.
Phys. Chem. Chem. Phys., 2023,25, 29881-29893
https://doi.org/10.1039/D3CP04200F
About this collection
Festschrift Judith Herzfeld: spectroscopic and theoretical studies of biomolecules, aqueous solutions, and materials
The themed collection 'Festschrift for Judith Herzfeld: spectroscopic and theoretical studies of biomolecules, aqueous solutions, and materials' brings together a broad range of work, including both methodological developments and novel applications. Highlights include nuclear magnetic resonance spectroscopy of biomolecules; studies of self-assembly and crowding-induced order; modelling of water and aqueous solvation; and action mechanisms of membrane transporters and photoreceptors. The special issue further welcomes invited submissions that are within the general scope of the PCCP and encourages potential contributors to contact the PCCP Editorial Office regarding the suitability of manuscripts for the Festschrift.
This special issue will provide a compelling view of modern experimental and theoretical approaches to understanding the general physical-chemical principles underlying complex phenomena in biomolecules, aqueous solutions and materials.
Guest Edited by: Ana-Nicoleta Bondar (University of Bucharest & Forschungszentrum Jülich), Leonid S. Brown (University of Guelph), Hideki Kandori (Nagoya Institute of Technology) and Vladimir Ladizhansky (University of Guelph).