Themed collection Festschrift for Judith Herzfeld

16 items
Profile

Adventures in interdisciplinary science: a half century at the nexus between chemistry, physics and biology

A look back over five decades of research.

Graphical abstract: Adventures in interdisciplinary science: a half century at the nexus between chemistry, physics and biology
From the themed collection: Festschrift for Judith Herzfeld
Open Access Perspective

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.

Graphical abstract: Art, fact and artifact: reflections on the cross-talk between theory and experiment
From the themed collection: 2024 PCCP Reviews
Open Access Paper

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).

Graphical abstract: Copper binding alters the core structure of amyloid fibrils formed by Y145Stop human prion protein
From the themed collection: Festschrift for Judith Herzfeld
Paper

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.

Graphical abstract: 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
From the themed collection: Festschrift for Judith Herzfeld
Open Access Paper

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.

Graphical abstract: How lithium-ion batteries work conceptually: thermodynamics of Li bonding in idealized electrodes
From the themed collection: Festschrift for Judith Herzfeld
Open Access Paper

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.

Graphical abstract: Conditions under which a natural iterative method for calculating the orientation distribution of rodlike particles decreases the free energy at each step
From the themed collection: Festschrift for Judith Herzfeld
Paper

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.

Graphical abstract: The retinal chromophore environment in an inward light-driven proton pump studied by solid-state NMR and hydrogen-bond network analysis
From the themed collection: Festschrift for Judith Herzfeld
Paper

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.

Graphical abstract: Low-temperature FTIR spectroscopy of the L/Q switch of proteorhodopsin
From the themed collection: Festschrift for Judith Herzfeld
Open Access Paper

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.

Graphical abstract: 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
From the themed collection: Festschrift for Judith Herzfeld
Open Access Paper

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.

Graphical abstract: Quantitative analysis of charge transfer plasmons in silver nanocluster dimers using semiempirical methods
From the themed collection: Festschrift for Judith Herzfeld
Open Access Paper

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.

Graphical abstract: Tracking protein–protein interactions by NMR: conformational selection in human steroidogenic cytochrome P450 CYP17A1 induced by cytochrome b5
From the themed collection: Festschrift for Judith Herzfeld
Open Access Paper

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. Synanti parallel stacks run vertically with a subunit axial displacement of 1.49 nm.

Graphical abstract: An integrated approach towards extracting structural characteristics of chlorosomes from a bchQ mutant of Chlorobaculum tepidum
From the themed collection: Festschrift for Judith Herzfeld
Open Access Paper

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).

Graphical abstract: Structural characterization of E22G Aβ1–42 fibrils via1H detected MAS NMR
From the themed collection: Festschrift for Judith Herzfeld
Open Access Paper

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.

Graphical abstract: Background signal suppression by opposite polarity subtraction for targeted DNP NMR spectroscopy on mixture samples
From the themed collection: Festschrift for Judith Herzfeld
Paper

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.

Graphical abstract: Rigidifying of the internal dynamics of amyloid-beta fibrils generated in the presence of synaptic plasma vesicles
From the themed collection: Festschrift for Judith Herzfeld
Paper

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.

Graphical abstract: Binding of carboxylate and water to monovalent cations
From the themed collection: Festschrift for Judith Herzfeld
16 items

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).

Spotlight

Advertisements