Christian D. Lorenz
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View article: Structure and analysis of a virulent chitinase from Listeria monocytogenes
Structure and analysis of a virulent chitinase from Listeria monocytogenes Open
Listeria monocytogenes is the causative agent of Listeriosis, a serious foodborne illness that primarily affects pregnant women, new-borns, the elderly, and immunocompromised individuals. L. monocytogenes secretes proteins that bind and de…
View article: Structural Impact of Alzheimer’s Disease Mutations on Transmembrane TREM2-DAP12 Interactions: An Atomistic Perspective
Structural Impact of Alzheimer’s Disease Mutations on Transmembrane TREM2-DAP12 Interactions: An Atomistic Perspective Open
Triggering receptor expressed on myeloid cells 2 (TREM2) is an immunomodulatory receptor that plays a critical role in microglial activation through its association with the adaptor protein DNAX-activation protein 12 (DAP12). Genetic studi…
View article: A self-assembled protein β-helix as a self-contained biofunctional motif
A self-assembled protein β-helix as a self-contained biofunctional motif Open
Nature constructs matter by employing protein folding motifs, many of which have been synthetically reconstituted to exploit function. A less understood motif whose structure-function relationships remain unexploited is formed by parallel …
View article: Enhanced Gram-Negative Membrane Disruption and In Vivo Efficacy via Lysine-Arginine Enrichment of Opis16a
Enhanced Gram-Negative Membrane Disruption and In Vivo Efficacy via Lysine-Arginine Enrichment of Opis16a Open
Infections complicate burn wound care, especially with the rise of antimicrobial resistance. Antimicrobial peptides (AMPs) offer the potential for advancing wound care by combating persistent infections. Opis16a, a scorpion venom-derived A…
View article: Automated Analysis of Soft Matter Interfaces, Interactions, and Self-Assembly with PySoftK
Automated Analysis of Soft Matter Interfaces, Interactions, and Self-Assembly with PySoftK Open
Molecular dynamics simulations have become essential tools in the study of soft matter and biological macromolecules. The large amount of high-dimensional data associated with such simulations does not straightforwardly elucidate the atomi…
View article: PUCHIK: A Python Package To Analyze Molecular Dynamics Simulations of Aspherical Nanoparticles
PUCHIK: A Python Package To Analyze Molecular Dynamics Simulations of Aspherical Nanoparticles Open
Accurately describing a nanoparticle's interface is crucial for understanding its internal structure, interfacial properties, and ultimately, its functionality. While current computational methods provide reasonable descriptions for spheri…
View article: Modeling and Optimization of Insulin Injection for Type-1 Diabetes Mellitus Management
Modeling and Optimization of Insulin Injection for Type-1 Diabetes Mellitus Management Open
Diabetes mellitus is a global health crisis characterized by poor blood sugar regulation, impacting millions of people worldwide and leading to severe complications and mortality. Although Type 1 Diabetes Mellitus (T1DM) has a lower number…
View article: Improving the Activity and Selectivity of a Scorpion-Derived Peptide, A3a, against <i>Acinetobacter baumannii</i> through Rational Design
Improving the Activity and Selectivity of a Scorpion-Derived Peptide, A3a, against <i>Acinetobacter baumannii</i> through Rational Design Open
The rise in antimicrobial resistance has led to an increased desire to understand how antimicrobial peptides (AMPs) can be better engineered to kill antibiotic-resistant bacteria. Previously, we showed that C-terminal amidation of a peptid…
View article: Carboxy-Amidated AamAP1-Lys has Superior Conformational Flexibility and Accelerated Killing of Gram-Negative Bacteria
Carboxy-Amidated AamAP1-Lys has Superior Conformational Flexibility and Accelerated Killing of Gram-Negative Bacteria Open
C-terminal amidation of antimicrobial peptides (AMPs) is a frequent minor modification used to improve antibacterial potency, commonly ascribed to increased positive charge, protection from proteases, and a stabilized secondary structure. …
View article: Permeability Benchmarking: Guidelines for Comparing <i>in Silico</i>, <i>in Vitro</i>, and <i>in Vivo</i> Measurements
Permeability Benchmarking: Guidelines for Comparing <i>in Silico</i>, <i>in Vitro</i>, and <i>in Vivo</i> Measurements Open
Permeability is a measure of the degree to which cells can transport molecules across biological barriers. Units of permeability are distance per unit time (typically cm/s), where accurate measurements are needed to define drug delivery in…
View article: An integrative characterization of proline cis and trans conformers in a disordered peptide
An integrative characterization of proline cis and trans conformers in a disordered peptide Open
View article: Self-assembly of sustainable plant protein protofilaments into a hydrogel for ultra-low friction across length scales
Self-assembly of sustainable plant protein protofilaments into a hydrogel for ultra-low friction across length scales Open
Designing plant protein-based aqueous lubricants can be of great potential to achieve sustainability objectives by capitalising on inherent functional groups without using synthetic chemicals; however, such a concept remains in its infancy…
View article: Automated Analysis of Interfaces, Interactions and Self-Assembly in Soft Matter Simulations
Automated Analysis of Interfaces, Interactions and Self-Assembly in Soft Matter Simulations Open
Molecular dynamics simulations have become an essential tool in the study of soft matter and biological macromolecules. The large amount of high-dimensional data produced by such simulations does not immediately elucidate the atomistic mec…
View article: Unsupervised learning elucidates the interplay between conformational flexibility and aggregation in synergistic antimicrobial peptides
Unsupervised learning elucidates the interplay between conformational flexibility and aggregation in synergistic antimicrobial peptides Open
Synergy between antimicrobial peptides (AMPs) may be the key to their evolutionary success and could be exploited to develop more potent antibacterial agents. One of the factors thought to be essential for AMP potency is their conformation…
View article: Unraveling the Molecular Dance: Insights into TREM2/DAP12 Complex Formation in Alzheimer’s Disease through Molecular Dynamics Simulations
Unraveling the Molecular Dance: Insights into TREM2/DAP12 Complex Formation in Alzheimer’s Disease through Molecular Dynamics Simulations Open
Alzheimer's disease (AD) is a widespread neurodegenerative condition affecting millions globally. Recent research has implicated variants of the triggering receptor expressed in myeloid cells 2 (TREM2) as risk factors for AD. TREM2, an imm…
View article: The Legionella collagen-like protein employs a distinct binding mechanism for the recognition of host glycosaminoglycans
The Legionella collagen-like protein employs a distinct binding mechanism for the recognition of host glycosaminoglycans Open
Bacterial adhesion is a fundamental process which enables colonisation of niche environments and is key for infection. However, in Legionella pneumophila , the causative agent of Legionnaires’ disease, these processes are not well understo…
View article: An integrative characterisation of proline<i>cis</i>and<i>trans</i>conformers in a disordered peptide
An integrative characterisation of proline<i>cis</i>and<i>trans</i>conformers in a disordered peptide Open
Intrinsically disordered proteins (IDPs) often contain proline residues, which undergo cis/trans isomerisation. While molecular dynamics (MD) simulations have the potential to fully characterise the proline cis and trans sub-ensembles, the…
View article: Analyzing Interfaces, Interactions and Self-Assembly in Soft Matter Simulations with PySoftK
Analyzing Interfaces, Interactions and Self-Assembly in Soft Matter Simulations with PySoftK Open
Molecular dynamics simulations have become an essential tool in the study of soft matter and biological macromolecules. The large amount of high-dimensional data produced by such simulations does not immediately elucidate the atomistic mec…
View article: Tryptophan End-Tagging Confers Antifungal Activity on a Tick-Derived Peptide by Triggering Reactive Oxygen Species Production
Tryptophan End-Tagging Confers Antifungal Activity on a Tick-Derived Peptide by Triggering Reactive Oxygen Species Production Open
WHO has identified several Candida species including Candida albicans as critical priority fungal pathogens due to greater infection prevalence and formation of recalcitrant biofilms. Novel antifungal agents are urgently need…
View article: Therapeutic Peptides Are Preferentially Solubilized in Specific Microenvironments within PEG–PLGA Polymer Nanoparticles
Therapeutic Peptides Are Preferentially Solubilized in Specific Microenvironments within PEG–PLGA Polymer Nanoparticles Open
Polymeric nanoparticles are a highly promising drug delivery formulation. However, a lack of understanding of the molecular mechanisms that underlie their drug solubilization and controlled release capabilities has hindered the efficient c…
View article: Emergent conformational and aggregation properties of synergistic antimicrobial peptide combinations
Emergent conformational and aggregation properties of synergistic antimicrobial peptide combinations Open
MD simulations and unsupervised learning are utilised to show that combining two synergistic AMPs from the Winter Flounder family restricts their conformational space and alters their aggregation behaviour, offering new insights into AMP s…
View article: Digestion of lipid micelles leads to increased membrane permeability
Digestion of lipid micelles leads to increased membrane permeability Open
Our all-atom molecular dynamics simulations characterize the interactions of a short chain lipid and its digestion products with disordered & ordered lipid membranes, and provide a mechanistic understanding of the resulting permeability en…
View article: Therapeutic peptides are preferentially solubilized in specific microenvironments within PEG-PLGA polymer nanoparticles
Therapeutic peptides are preferentially solubilized in specific microenvironments within PEG-PLGA polymer nanoparticles Open
Polymeric nanoparticles represent a highly promising drug delivery formulation. However, a lack of understanding of the molecular mechanisms that underlie their drug solubilization and controlled release capabilities has hindered efficient…
View article: IN-SILICO AND IN-VITRO INVESTIGATION INTO THE SELECTIVE DELIVERY OF ACTIVE-COMPOUND LOADED NANOPARTICLES INTO GLIOMA CELLS AND THEIR TRANSCYTOSIS ACROSS THE BLOOD-BRAIN BARRIER
IN-SILICO AND IN-VITRO INVESTIGATION INTO THE SELECTIVE DELIVERY OF ACTIVE-COMPOUND LOADED NANOPARTICLES INTO GLIOMA CELLS AND THEIR TRANSCYTOSIS ACROSS THE BLOOD-BRAIN BARRIER Open
View article: Synergy between Winter Flounder antimicrobial peptides
Synergy between Winter Flounder antimicrobial peptides Open
View article: Phospholipid tail asymmetry allows cellular adaptation to anoxic environments
Phospholipid tail asymmetry allows cellular adaptation to anoxic environments Open
View article: Characterisation of the apparent aqueous solubility enhancement of testosterone analogues in micelles of dodecyl-chained surfactants with different headgroups
Characterisation of the apparent aqueous solubility enhancement of testosterone analogues in micelles of dodecyl-chained surfactants with different headgroups Open
The solubilisation capacities of the micelles formed by a range of surfactants possessing a dodecyl (C12) hydrocarbon ‘tail’ and a variety of hydrophilic ‘headgroups’ have been studied for a range of hydrophobic steroids (testosterone (T) …
View article: Modular Software for Generating and Modeling Diverse Polymer Databases
Modular Software for Generating and Modeling Diverse Polymer Databases Open
Machine learning methods offer the opportunity to design new functional materials on an unprecedented scale; however, building the large, diverse databases of molecules on which to train such methods remains a daunting task. Automated comp…
View article: Topology-Controlled Self-Assembly of Amphiphilic Block Copolymers
Topology-Controlled Self-Assembly of Amphiphilic Block Copolymers Open
Contemporary synthetic chemistry approaches can be used to yield a range of distinct polymer topologies with precise control. The topology of a polymer strongly influences its self-assembly into complex nanostructures however a clear mecha…
View article: Topology-Controlled Self-Assembly of Amphiphilic Block Copolymers
Topology-Controlled Self-Assembly of Amphiphilic Block Copolymers Open
Contemporary synthetic chemistry approaches can be used to yield a range of distinct polymer topologies with precise control. The topology of a polymer strongly influences its self-assembly into complex nanostructures however a clear mecha…