Michael L. Klein
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Design and synthesis of novel small molecules targeting the Kv1.3 voltage-gated potassium ion channel Open
Autoimmune diseases (ADs) affect almost 10% of the world population. They are also the leading cause of mortality among young and middle-aged women. Despite the available of therapeutic agents there is no definitive cure. The voltage-gated…
Direct DLP-based 3D-printing of metallopolymers featuring shape-memory abilities Open
This study presents for the first time the direct digital light processing (DLP) based three-dimensional (3D) printing of metallopolymers featuring different kinds of metal complexes. 2-Phenoxyethyl acrylate and ligand-containing monomers…
View article: On the role of α-alumina in the origin of life: Surface-driven assembly of amino acids
On the role of α-alumina in the origin of life: Surface-driven assembly of amino acids Open
We investigate the hypothesis that mineral/water interfaces played a crucial catalytic role in peptide formation by promoting the self-assembly of amino acids. Using classical molecular dynamics simulations, we demonstrate that the α-alumi…
Self‐Healing Behavior of Metallopolymers in Complex3D‐Structures Obtained by DLP‐Based 3D‐Printing Open
This current study focusses on the investigation of the self‐healing abilities of metallopolymers containing different kinds of metal complexes, which were processed by direct digital light processing (DLP) based three‐dimensional (3D) pri…
View article: On the Role of α-Alumina in the Origin of Life: Surface Driven Assembly of Amino Acids
On the Role of α-Alumina in the Origin of Life: Surface Driven Assembly of Amino Acids Open
We investigate the hypothesis that mineral/water interfaces played a crucial catalytic role in peptide formation by promoting the self-assembly of amino acids. Using force-field-based molecular dynamics simulations, we demonstrate that the…
View article: On the Role of α-Alumina in the Origin of Life: Surface Driven Assembly of Amino Acids
On the Role of α-Alumina in the Origin of Life: Surface Driven Assembly of Amino Acids Open
We investigate the hypothesis that mineral/water interfaces played a crucial catalytic role in peptide formation by promoting the self-assembly of amino acids. Using force-field-based molecular dynamics simulations, we demonstrate that the…
View article: Molecular dynamics studies of knotted polymers
Molecular dynamics studies of knotted polymers Open
Molecular dynamics calculations have been used to explore the influence of knots on the strength of a polymer strand. In particular, the mechanism of breaking 31, 41, 51, and 52 prime knots has been studied using two very different models …
Biobased Self‐Healing Thin Film Coatings Based on Poly (Itaconic Acid Esters) Open
Paper used for packaging applications is often coated with thin polymer coatings to improve the properties, like printability and barrier properties, respectively. Today, these coatings are still often based on petroleum‐based polymers. In…
View article: On the Role of α-Alumina in the Origin of Life: Surface Driven Assembly of Amino Acids
On the Role of α-Alumina in the Origin of Life: Surface Driven Assembly of Amino Acids Open
We investigate the hypothesis that mineral/water interfaces played a crucial catalytic role in peptide formation by promoting the self-assembly of amino acids. Using force-field-based molecular dynamics simulations, we demonstrate that the…
View article: Topological properties of interfacial hydrogen bond networks
Topological properties of interfacial hydrogen bond networks Open
Hydrogen bonds play a crucial role in the anomalous behavior of water. While the properties of individual H-bonds have been extensively studied, the topological characteristics of the resulting H-bond network remain less explored. In this …
Integration of fatigue analysis in FEM solver for faster more reliable process Open
Fatigue analysis is established in industrial applications. The findings are used for the design of components in lightweight construction. The classic fatigue analysis leads to additional requirements for the simulation process. The excha…
Why Dissolving Salt in Water Decreases Its Dielectric Permittivity Open
The dielectric permittivity of salt water decreases on dissolving more salt. For nearly a century, this phenomenon has been explained by invoking saturation in the dielectric response of the solvent water molecules. Herein, we employ an ad…
Understanding the Anomalous Diffusion of Water in Aqueous Electrolytes Using Machine Learned Potentials Open
The diffusivity of water in aqueous cesium iodide solutions is larger than that in neat liquid water, and vice versa for sodium chloride solutions. Such peculiar ion-specific behavior, called anomalous diffusion, is not reproduced in typic…
Supporting Information for arxiv manuscript: Understanding the Anomalous Diffusion of Water in Aqueous Electrolytes Using Machine Learned Potentials Open
Supporting Information document (PDF) for arxiv manuscript: Understanding the Anomalous Diffusion of Water in Aqueous Electrolytes Using Machine Learned Potentials. The document contains details related to the training of Machine Learned P…
Why does dissolving salt in water decrease its dielectric permittivity Open
The dielectric permittivity of salt water decreases on dissolving more salt. For nearly a century, this phenomenon has been explained by invoking saturation in the dielectric response of the solvent water molecules. Herein, we employ an ad…
View article: Predicting the properties of NiO with density functional theory: Impact of exchange and correlation approximations and validation of the r2SCAN functional
Predicting the properties of NiO with density functional theory: Impact of exchange and correlation approximations and validation of the r2SCAN functional Open
Transition metal oxide materials are of great utility, with a diversity of topical applications ranging from catalysis to electronic devices. Because of their widespread importance in materials science, there is increasing interest in deve…
Molecular Engineering of pH-Responsive Anchoring Systems onto Poly(ethylene glycol) Corona Open
An adaptive surface that can sense and respond to environmental stimuli is integral to smart functional materials. Here, we report pH-responsive anchoring systems onto the poly(ethylene glycol) (PEG) corona of polymer vesicles. The hydroph…
Supplementary Figure S2 from Combinatorial Screening of Pancreatic Adenocarcinoma Reveals Sensitivity to Drug Combinations Including Bromodomain Inhibitor Plus Neddylation Inhibitor Open
Heatmap of hierarchical clustering of normalized AUC and hierarchical clustering of cell lines
Supplementary figure and table legends from Combinatorial Screening of Pancreatic Adenocarcinoma Reveals Sensitivity to Drug Combinations Including Bromodomain Inhibitor Plus Neddylation Inhibitor Open
Supplementary figure and table legends
Data from Combinatorial Screening of Pancreatic Adenocarcinoma Reveals Sensitivity to Drug Combinations Including Bromodomain Inhibitor Plus Neddylation Inhibitor Open
Pancreatic adenocarcinoma (PDAC) is the fourth most common cause of cancer-related death in the United States. PDAC is difficult to manage effectively, with a five-year survival rate of only 5%. PDAC is largely driven by activating KRAS mu…
Supplementary Table S4 from Combinatorial Screening of Pancreatic Adenocarcinoma Reveals Sensitivity to Drug Combinations Including Bromodomain Inhibitor Plus Neddylation Inhibitor Open
Contribution of agents to filtered combinations
Supplementary Figure S1 from Combinatorial Screening of Pancreatic Adenocarcinoma Reveals Sensitivity to Drug Combinations Including Bromodomain Inhibitor Plus Neddylation Inhibitor Open
Heatmap of non-normalized AUC and cell lines
Supplementary Figure S6 from Combinatorial Screening of Pancreatic Adenocarcinoma Reveals Sensitivity to Drug Combinations Including Bromodomain Inhibitor Plus Neddylation Inhibitor Open
Pairwise similarities of Yale, GDSC and CCLE datasets
Supplementary Figure S5 from Combinatorial Screening of Pancreatic Adenocarcinoma Reveals Sensitivity to Drug Combinations Including Bromodomain Inhibitor Plus Neddylation Inhibitor Open
Heatmap of normalized AUC and hierarchically clustered by cell line
Supplementary Table S4 from Combinatorial Screening of Pancreatic Adenocarcinoma Reveals Sensitivity to Drug Combinations Including Bromodomain Inhibitor Plus Neddylation Inhibitor Open
Contribution of agents to filtered combinations
Supplementary figure and table legends from Combinatorial Screening of Pancreatic Adenocarcinoma Reveals Sensitivity to Drug Combinations Including Bromodomain Inhibitor Plus Neddylation Inhibitor Open
Supplementary figure and table legends
Supplementary Table S1 from Combinatorial Screening of Pancreatic Adenocarcinoma Reveals Sensitivity to Drug Combinations Including Bromodomain Inhibitor Plus Neddylation Inhibitor Open
Agents, targets and target categories