Klaus R. Liedl
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View article: Infrared predissociation spectroscopy of cold trapped C <sub>2</sub> H <sup>−</sup> (H <sub>2</sub> ) and C <sub>2</sub> H <sup>−</sup> (D <sub>2</sub> )
Infrared predissociation spectroscopy of cold trapped C <sub>2</sub> H <sup>−</sup> (H <sub>2</sub> ) and C <sub>2</sub> H <sup>−</sup> (D <sub>2</sub> ) Open
View article: Towards the Use of Metabolic Volatiles in Breath for Determining Drug Response: Gstachamine as an Unlabeled Substrate to Measure CYP3A4 Activity
Towards the Use of Metabolic Volatiles in Breath for Determining Drug Response: Gstachamine as an Unlabeled Substrate to Measure CYP3A4 Activity Open
Breath analysis is a promising noninvasive diagnostic tool, but the clinical applicability of breath tests depends on several factors. A salient criterion pertains to the presence of substrates with the ability to produce detectable volati…
View article: Voltage-sensor gating charge interactions bimodally regulate voltage dependence and kinetics of calcium channel activation
Voltage-sensor gating charge interactions bimodally regulate voltage dependence and kinetics of calcium channel activation Open
Voltage-sensing domains (VSDs) are highly conserved protein modules that regulate the activation of voltage-gated ion channels. In response to membrane depolarization, positive gating charges in the S4 helix of VSDs move across the membran…
View article: Diisopromine as a non-labelled CYP3A4 substrate: Implications for breath test development
Diisopromine as a non-labelled CYP3A4 substrate: Implications for breath test development Open
Breath tests for the prediction of patient-specific drug response require suitable substrates that when metabolised in the human body yield specific, unlabelled volatile metabolites. This study explores diisopromine as a potential substrat…
View article: Data-driven analyses of human antibody variable domain germlines: pairings, sequences and structural features
Data-driven analyses of human antibody variable domain germlines: pairings, sequences and structural features Open
The Observed Antibody Space provides the most abundant collection of annotated paired antibody variable domain sequences, thus offering a unique platform for the systematic investigation of the factors governing the pairing of antibody hea…
View article: Functional characterization of a novel de novo CACNA1C pathogenic variant in a patient with neurodevelopmental disorder
Functional characterization of a novel de novo CACNA1C pathogenic variant in a patient with neurodevelopmental disorder Open
View article: From closed to open: three dynamic states of membrane-bound cytochrome P450 3A4
From closed to open: three dynamic states of membrane-bound cytochrome P450 3A4 Open
Cytochrome P450 3A4 (CYP3A4) is a membrane bound monooxygenase. It metabolizes the largest proportion of all orally ingested drugs. Ligands can enter and exit the enzyme through flexible tunnels, which co-determine CYP3A4’s ligand promiscu…
View article: Micellar Solvent Accessibility of Esterified Polyoxyethylene Chains as Crucial Element of Polysorbate Oxidation: A Density Functional Theory, Molecular Dynamics Simulation and Liquid Chromatography/Mass Spectrometry Investigation
Micellar Solvent Accessibility of Esterified Polyoxyethylene Chains as Crucial Element of Polysorbate Oxidation: A Density Functional Theory, Molecular Dynamics Simulation and Liquid Chromatography/Mass Spectrometry Investigation Open
Given that the amphiphilicity of polysorbates represents a key factor in the protection of proteins from particle formation, the loss of this property through degradative processes is a significant concern. Therefore, the present study sou…
View article: Toward less ambiguous vibrational spectroscopic notations for hydrogen-bonded water and methanol clusters
Toward less ambiguous vibrational spectroscopic notations for hydrogen-bonded water and methanol clusters Open
View article: Tolterodine is a novel candidate for assessing CYP3A4 activity through metabolic volatiles to predict drug responses
Tolterodine is a novel candidate for assessing CYP3A4 activity through metabolic volatiles to predict drug responses Open
View article: Tutorial: Quantifying Spatially Resolved Hydration Thermodynamics Using Grid Inhomogeneous Solvation Theory [Article v1.0]
Tutorial: Quantifying Spatially Resolved Hydration Thermodynamics Using Grid Inhomogeneous Solvation Theory [Article v1.0] Open
View article: Encasing the paramagnetic copper(<scp>ii</scp>)-ion by the ring-contracted corrin ligand of vitamin B<sub>12</sub>
Encasing the paramagnetic copper(<span>ii</span>)-ion by the ring-contracted corrin ligand of vitamin B<sub>12</sub> Open
The encasement of a Cu( ii )-ion by the ring-contracted corrin-ligand of vitamin B 12 leads to a tightly bound and nearly planar, 4-coordinate d 9 -Cu( ii )-centre, whose unpaired electron occupies a largely metal-located, antibonding d x …
View article: The Dsc ubiquitin ligase complex identifies transmembrane degrons to degrade orphaned proteins at the Golgi
The Dsc ubiquitin ligase complex identifies transmembrane degrons to degrade orphaned proteins at the Golgi Open
View article: <scp>CDR L3</scp> Loop Rearrangement Switches Multispecific <scp>SPE</scp>‐7 <scp>IgE</scp> Antibody From Hapten to Protein Binding
<span>CDR L3</span> Loop Rearrangement Switches Multispecific <span>SPE</span>‐7 <span>IgE</span> Antibody From Hapten to Protein Binding Open
The monoclonal IgE antibody SPE‐7 was originally raised against a 2,4‐dinitrophenyl (DNP) target. Through its ability to adopt multiple conformations, the antibody is capable of binding to a diverse range of small haptens and large protein…
View article: How Vibrational Notations Can Spoil Infrared Spectroscopy: A Case Study on Isolated Methanol
How Vibrational Notations Can Spoil Infrared Spectroscopy: A Case Study on Isolated Methanol Open
Unraveling methanol's infrared spectrum has challenged spectroscopists for a century, with numerous loose ends still to be explored. We engage in this exploration based on experiments of isolating single methanol molecules in solid argon a…
View article: CaV1.1 voltage-sensing domain III exclusively controls skeletal muscle excitation-contraction coupling
CaV1.1 voltage-sensing domain III exclusively controls skeletal muscle excitation-contraction coupling Open
View article: Zero-Point-Energy Driven Isotopic Exchange of the [H<sub>3</sub>O]<sup>−</sup> anion Probed by Mid-Infrared Action Spectroscopy
Zero-Point-Energy Driven Isotopic Exchange of the [H<sub>3</sub>O]<sup>−</sup> anion Probed by Mid-Infrared Action Spectroscopy Open
We present the first observation of vibrational transitions in the [H3O]- anion, an intermediate in the anion-molecule reaction of water, H2O, and hydride, H-, using a laser-induced isotopic H/D …
View article: Solving the Puzzle of the Carbonic Acid Vibrational Spectrum – an Anharmonic Story
Solving the Puzzle of the Carbonic Acid Vibrational Spectrum – an Anharmonic Story Open
Against the general belief that carbonic acid is too unstable for synthesis, it was possible to synthesize the solid [1,2] as well as gas‐phase carbonic acid. [3] It was suggested that solid carbonic acid might exist in Earth's upper tropo…
View article: Pathogenicity of de novo CACNA1D Ca2+ channel variants predicted from sequence co-variation
Pathogenicity of de novo CACNA1D Ca2+ channel variants predicted from sequence co-variation Open
Voltage-gated L-type Cav1.3 Ca 2+ channels support numerous physiological functions including neuronal excitability, sinoatrial node pacemaking, hearing, and hormone secretion. De novo missense mutations in the gene of their pore-forming α…
View article: The Dsc ubiquitin ligase complex identifies transmembrane degrons to degrade orphaned proteins at the Golgi
The Dsc ubiquitin ligase complex identifies transmembrane degrons to degrade orphaned proteins at the Golgi Open
The Golgi apparatus is essential for protein sorting, yet its quality control mechanisms are poorly understood. Here we show that the Dsc ubiquitin ligase complex, particularly the rhomboid pseudo-protease subunit, Dsc2, assesses the hydro…
View article: The Role of Force Fields and Water Models in Protein Folding and Unfolding Dynamics
The Role of Force Fields and Water Models in Protein Folding and Unfolding Dynamics Open
Protein folding is a fascinating, not fully understood phenomenon in biology. Molecular dynamics (MD) simulations are an invaluable tool to study conformational changes in atomistic detail, including folding and unfolding processes of prot…
View article: Allergenicity and Conformational Diversity of Allergens
Allergenicity and Conformational Diversity of Allergens Open
Allergens are substances that cause abnormal immune responses and can originate from various sources. IgE-mediated allergies are one of the most common and severe types of allergies, affecting more than 20% of the population in Western cou…
View article: Determining internal coordinate sets for optimal representation of molecular vibration
Determining internal coordinate sets for optimal representation of molecular vibration Open
Arising from the harmonic approximation in solving the vibrational Schrödinger equation, normal modes dissect molecular vibrations into distinct degrees of freedom. Normal modes are widely used as they give rise to descriptive vibrational …
View article: Asymmetric contribution of a selectivity filter gate in triggering inactivation of CaV1.3 channels
Asymmetric contribution of a selectivity filter gate in triggering inactivation of CaV1.3 channels Open
Voltage-dependent and Ca2+-dependent inactivation (VDI and CDI, respectively) of CaV channels are two biologically consequential feedback mechanisms that fine-tune Ca2+ entry into neurons and cardiomyocytes. Although known to be initiated …
View article: The immunoglobulin A isotype of the Arabian camel (Camelus dromedarius) preserves the dualistic structure of unconventional single-domain and canonical heavy chains
The immunoglobulin A isotype of the Arabian camel (Camelus dromedarius) preserves the dualistic structure of unconventional single-domain and canonical heavy chains Open
Introduction The evolution of adaptive immunity in Camelidae resulted in the concurrent expression of classic heterotetrameric and unconventional homodimeric heavy chain-only IgG antibodies. Heavy chain-only IgG bears a single variable dom…
View article: Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity
Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity Open
We evaluated a workflow to reliably sample the conformational space of a set of 47 peptidic macrocycles. Starting from SMILES strings, we use accelerated molecular dynamics simulations to overcome high energy barriers, in particular, the c…
View article: PEP-Patch: Electrostatics in Protein–Protein Recognition, Specificity, and Antibody Developability
PEP-Patch: Electrostatics in Protein–Protein Recognition, Specificity, and Antibody Developability Open
The electrostatic properties of proteins arise from the number and distribution of polar and charged residues. Electrostatic interactions in proteins play a critical role in numerous processes such as molecular recognition, protein solubil…
View article: Structural Basis of the Immunological Cross-Reactivity between Kiwi and Birch Pollen
Structural Basis of the Immunological Cross-Reactivity between Kiwi and Birch Pollen Open
Allergies related to kiwi consumption have become a growing health concern, with their prevalence on the rise. Many of these allergic reactions are attributed to cross-reactivity, particularly with the major allergen found in birch pollen.…
View article: Structure and Dynamics Guiding Design of Antibody Therapeutics and Vaccines
Structure and Dynamics Guiding Design of Antibody Therapeutics and Vaccines Open
Antibodies and other new antibody-like formats have emerged as one of the most rapidly growing classes of biotherapeutic proteins. Understanding the structural features that drive antibody function and, consequently, their molecular recogn…
View article: Asymmetric Contribution of a Selectivity Filter Gate in Triggering Inactivation of Ca<sub>V</sub>1.3 Channels
Asymmetric Contribution of a Selectivity Filter Gate in Triggering Inactivation of Ca<sub>V</sub>1.3 Channels Open
Voltage-dependent and Ca 2+ -dependent inactivation (VDI and CDI, respectively) of Ca V channels are two biologically consequential feedback mechanisms that fine-tune Ca 2+ entry into neurons and cardiomyocytes. Although known to be initia…