Martin B. Ulmschneider
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View article: Enhancing Selective Brain Cancer Therapy: Integrating Nanomedicine and Molecular Dynamics to Target the Cancerous Lipid Composition
Enhancing Selective Brain Cancer Therapy: Integrating Nanomedicine and Molecular Dynamics to Target the Cancerous Lipid Composition Open
Brain cancers pose significant problems to health due to their highly invasive nature and limited treatment options. The lack of advanced targeting strategies leads to restricted uptake of therapeutics across the blood–brain barrier (BBB) …
View article: Scavenging acrolein with 2-HDP preserves neurovascular integrity in a rat model of diabetic retinal disease
Scavenging acrolein with 2-HDP preserves neurovascular integrity in a rat model of diabetic retinal disease Open
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 bio-informatics approach to identify new drug targets in multidrug-resistant bacteria
A bio-informatics approach to identify new drug targets in multidrug-resistant bacteria Open
Antibiotic resistance poses a global health crisis. In order to develop new antibiotic agents, it is crucial to identify drug targets in multidrug-resistant bacteria. Criteria for such a target are an α-helical, essential membrane protein,…
View article: Blocking the Dkk1-LRP6 interaction prevents acute amyloid-β-driven cognitive impairment
Blocking the Dkk1-LRP6 interaction prevents acute amyloid-β-driven cognitive impairment Open
View article: The difference between MelP5 and melittin membrane poration
The difference between MelP5 and melittin membrane poration Open
Melittin, a natural peptide found in bees, has been shown to induce pore formation in cell membranes. However, its artificial mutant, MelP5 can do so at concentrations 200 times lower than melittin. The mechanism of the enhanced portion ab…
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: Enhanced motivated behavior mediated by pharmacological targeting of the FGF14/Nav1.6 complex in nucleus accumbens neurons
Enhanced motivated behavior mediated by pharmacological targeting of the FGF14/Nav1.6 complex in nucleus accumbens neurons Open
View article: Computational investigation of the effect of BODIPY labelling on peptide-membrane interaction
Computational investigation of the effect of BODIPY labelling on peptide-membrane interaction Open
Optical monitoring of peptide binding to live cells is hampered by the abundance of naturally occurring fluorophores such as tryptophan. Unnatural amino acids incorporating synthetic fluorophores such as BODIPY overcome these optical limit…
View article: Structural basis for the rescue of hyperexcitable cells by the amyotrophic lateral sclerosis drug Riluzole
Structural basis for the rescue of hyperexcitable cells by the amyotrophic lateral sclerosis drug Riluzole Open
Neuronal hyperexcitability is a key element of many neurodegenerative disorders including the motor neuron disease Amyotrophic Lateral Sclerosis (ALS), where it occurs associated with elevated late sodium current (I NaL ). I NaL results fr…
View article: Melittin can permeabilize membranes via large transient pores
Melittin can permeabilize membranes via large transient pores Open
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: Rapid Peptide Cyclization Inspired by the Modular Logic of Nonribosomal Peptide Synthetases
Rapid Peptide Cyclization Inspired by the Modular Logic of Nonribosomal Peptide Synthetases Open
Nonribosomal cyclic peptides (NRcPs) are structurally complex natural products and a vital pool of therapeutics, particularly antibiotics. Their structural diversity arises from the ability of the multidomain enzyme assembly lines, nonribo…
View article: Understanding the binding mechanisms of Alzheimer risk factor TREM2 in lipid bilayer using multi-scale molecular dynamics simulations
Understanding the binding mechanisms of Alzheimer risk factor TREM2 in lipid bilayer using multi-scale 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 ex-pressed in myeloid cells 2 (TREM2) as risk factors for AD. TREM2, an im…
View article: Abstract 1787 Rapid peptide cyclisation provides insight into the structural logic encoded in Non-ribosomal peptide synthetases
Abstract 1787 Rapid peptide cyclisation provides insight into the structural logic encoded in Non-ribosomal peptide synthetases Open
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: Novel gramicidin-derived<i>β</i>-helical antimicrobial peptides
Novel gramicidin-derived<i>β</i>-helical antimicrobial peptides Open
Combating the threat of multidrug resistance bacteria requires many different approaches. Using structural motifs and sequences from existing antibacterial compounds affords a fresh attack against such bacteria, while circumventing inherit…
View article: Modeling Substrate Entry into the P-Glycoprotein Efflux Pump at the Blood–Brain Barrier
Modeling Substrate Entry into the P-Glycoprotein Efflux Pump at the Blood–Brain Barrier Open
We report molecular dynamics simulations of rhodamine entry into the central binding cavity of P-gp in the inward open conformation. Rhodamine can enter the inner volume via passive transport across the luminal membrane or lateral diffusio…
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: TUNING PEPTIDES TO BIND TO THE AMYLOID PRECURSOR PROTEIN
TUNING PEPTIDES TO BIND TO THE AMYLOID PRECURSOR PROTEIN Open
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: Masking the transmembrane region of the amyloid β precursor protein as a safe means to lower amyloid β production
Masking the transmembrane region of the amyloid β precursor protein as a safe means to lower amyloid β production Open
Introduction Reducing brain levels of both soluble and insoluble forms of amyloid beta (Aβ) remains the primary goal of most therapies that target Alzheimer's disease (AD). However, no treatment has so far resulted in patient benefit, and …
View article: A least-squares-fitting procedure for an efficient preclinical ranking of passive transport across the blood–brain barrier endothelium
A least-squares-fitting procedure for an efficient preclinical ranking of passive transport across the blood–brain barrier endothelium Open
View article: Integrated Design of a Membrane‐Lytic Peptide‐Based Intravenous Nanotherapeutic Suppresses Triple‐Negative Breast Cancer
Integrated Design of a Membrane‐Lytic Peptide‐Based Intravenous Nanotherapeutic Suppresses Triple‐Negative Breast Cancer Open
Membrane‐lytic peptides offer broad synthetic flexibilities and design potential to the arsenal of anticancer therapeutics, which can be limited by cytotoxicity to noncancerous cells and induction of drug resistance via stress‐induced muta…
View article: Atomistic Model of Solute Transport across the Blood–Brain Barrier
Atomistic Model of Solute Transport across the Blood–Brain Barrier Open
The blood-brain barrier remains a major roadblock to the delivery of drugs to the brain. While in vitro and in vivo measurements of permeability are widely used to predict brain penetration, very little is known about the mec…
View article: The HDvent Emergency Ventilator System
The HDvent Emergency Ventilator System Open
The pandemic caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) has affected countries all across the world, heavily burdening the medical infrastructure with the growing number of patients affected by the coronavirus d…
View article: Rational tuning of a membrane-perforating antimicrobial peptide to selectively target membranes of different lipid composition
Rational tuning of a membrane-perforating antimicrobial peptide to selectively target membranes of different lipid composition Open
The use of designed antimicrobial peptides as drugs has been impeded by the absence of simple sequence-structure-function relationships and design rules. The likely cause is that many of these peptides permeabilize membranes via highly dis…
View article: Simulations of Active Transport Across the Blood-Brain Barrier
Simulations of Active Transport Across the Blood-Brain Barrier Open
View article: An experimentally validated approach to calculate the blood-brain barrier permeability of small molecules
An experimentally validated approach to calculate the blood-brain barrier permeability of small molecules Open
Drug development for the treatment of central nervous system (CNS) diseases is extremely challenging, in large part due to the difficulty in crossing the blood-brain barrier (BBB). Here we develop and experimentally validate a new in silic…
View article: Simulation-Guided Rational <i>de Novo</i> Design of a Small Pore-Forming Antimicrobial Peptide
Simulation-Guided Rational <i>de Novo</i> Design of a Small Pore-Forming Antimicrobial Peptide Open
In the age of failing small-molecule antibiotics, tapping the near-infinite structural and chemical repertoire of antimicrobial peptides (AMPs) offers one of the most promising routes toward developing next-generation antibacterial compoun…