Holger Gohlke

This paper evolves microbial strains to efficiently produce D-allulose from D-glucose, achieving a 15% yield at 30°C using engineered enzymes and a chassis strain.

This study identifies two distinct carbohydrate-binding sites on CHI3L1, showing that chitin oligosaccharides and glycosaminoglycans bind to separate sites with different affinities and regulatory effects.

This study shows CHI3L1 interacts with chitosan and heparan sulfate to activate TLR2 signaling, revealing HS as a co-receptor for CHI3L1 and its role in inflammation.

LignAmb25 is a new AMBER force field for lignin simulations that improves upon existing models by including diverse monolignol units and linkages, enabling accurate modeling of lignin structures and properties.

This study identifies three pharmaceuticals that inhibit Pseudomonas aeruginosa phospholipase A, showing they reduce bacterial growth and enhance antibiotic efficacy.

The paper introduces CoBiSe, a computational method for biosensor design, and demonstrates its application in creating IronSenseR, a biosensor for ferrous iron with high specificity and sensitivity.

This paper introduces a C-terminal HSP90 dimerization inhibitor, VWK147, which induces cell death in cisplatin-resistant cancer cells and synergizes with mTOR inhibition to enhance therapeutic efficacy.

The paper investigates the molecular mechanism of copper transfer to the Arabidopsis thaliana ethylene receptor ETR1 by RAN1 and soluble copper chaperones, using biochemical and computational methods.

The paper presents the first complete structural model of the HlyA T1SS using cryo-EM and SAXS, revealing CLD domain dynamics and toxin binding mechanisms.

This study constructs a full-atom model of the NisFEG transporter in the ATP-bound state, revealing structural asymmetry and interaction mechanisms critical for nisin extrusion and bacterial immunity.

This study identifies a missense variant in FXR that impairs its conformational transition to an active state, leading to reduced BSEP expression and a PFIC phenotype.

This paper synthesizes and evaluates nipecotic acid derivatives with allenic spacers as mGAT4 inhibitors, identifying a potent compound with anticonvulsant and anxiolytic effects in mice.

This study shows how PspA rods thin lipid tubules by inducing membrane curvature through N-terminal helix 0 interactions, overcoming bending energy via molecular mechanisms.

This study identifies Beauvericin as an uncompetitive inhibitor of Cathepsin B through NMR, enzyme kinetics, and molecular docking analyses in dendritic cells.

The paper identifies non-charged analogs of the inhibitor 7.44 that show improved antiproliferative effects against RUNX1-ETO positive cells.

PyPE_RESP is a tool for deriving RESP charges with multi-conformer and multi-molecule support, providing constraint group and non-constraint group charges.

This study shows that ionic liquids affect enzyme activity and enantioselectivity in carboligation reactions, with specific IL cations altering selectivity patterns.

The paper identifies four molecular mechanisms explaining how SNPs in CYP2D6 reduce enzyme reactivity through molecular dynamics simulations.

This paper identifies novel ligands binding to MB327-PAM-1, a binding site for resensitizing nAChRs, including cycloguanil, which shows higher affinity and functional efficacy.

This study synthesizes and evaluates new MB327 analogs as resensitizers for desensitized nicotinic acetylcholine receptors after nerve agent intoxication, identifying more potent compounds than MB327.

TopEC improves enzyme function classification using 3D graph neural networks and a localized 3D descriptor, achieving high accuracy in EC class prediction.

This study uses long-read transcriptome sequencing to analyze SF3B1 mutations in CLL and MDS patients, revealing common splicing alterations and their impact on disease prognosis.

The paper establishes MS Binding Assays using UNC0642 as a reporter ligand to study the MB327 binding site of the nicotinic acetylcholine receptor, showing its effectiveness in both in vitro and in silico studies.

TopEnzyme provides a database of structural enzyme models, offering representative models for 60% of known enzyme functions and comparing TopModel and AlphaFold2 performance.

LISTER automates metadata extraction from eLabFTW experiment documentation to enhance data findability and reusability.

This paper identifies PlaF, a bacterial phospholipase A1 involved in GPL remodeling, and characterizes its structure and mechanism of dimerization-mediated inactivation.

Vasor is a machine learning model that accurately predicts the pathogenicity of MDR3 missense variants, outperforming existing tools and providing a webserver for predictions.