Casper Steinmann

Publications

• Combining Polarizable Embedding with the Frenkel Exciton Model: Applications to Absorption Spectra with Overlapping Solute-Solvent Bands
• Inhibitor Ranking Through QM based Chelation Calculations for Virtual Screening of HIV-1 RNase H inhibition
• Electronic Energy Transfer in Polarizable Heterogeneous Environments: A Systematic Investigation of Different Quantum Chemical Approaches
• Hybrid RHF/MP2 Geometry Optimizations with the Effective Fragment Molecular Orbital Method
• Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential
• Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy
• A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+
• Simulations of hydroxypropyl-β-cyclodextrin complexes by extending the GLYCAM06 force field
• Computational approach for studying optical properties of DNA systems in solution
• Automated Fragmentation Polarizable Embedding DFT Calculations of NMR Shielding Constants of Proteins with Application to Chemical Shift Predictions
• Why is it so difficult to converge MM/GBSA free energies of binding for cyclodextrin inclusion complexes?
• DataScience 4. Semester
• DataScience 4. Semester
• Ensemble Simulations of 2-Hydroxypropyl-β-cyclodextrin Complexes with All-Atom Molecular Dynamics Simulations
• Problemanalysen i PBL
• Den Digitale Agora
• Den Digitale Agora
• Den Digitale Agora
• Kemisk Binding 3. semester
• Supramolecular Chemistry 8th semester
• From Corona Lockdown to Post-Corona Quiz Town
• DataScience 4. Semester
• DataScience 4. Semester
• Supramolecular Chemistry 8th semester
• Supramolecular Chemistry 8th semester
• Supramolecular Chemistry 8th semester
• Supramolecular Chemistry 8th semester
• Supramolecular Chemistry 8th semester
• Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments
• An averaged polarizable potential for multiscale modeling in phospholipid membranes
• Interface of the Polarizable Continuum Model of Solvation with Semi-Empirical Methods in the GAMESS Program
• Hybrid RHF/MP2 Geometry Optimizations with the Effective Fragment Molecular Orbital Method
• Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations
• Supramolecular Complexes of Plant Neurotoxin Veratridine with Cyclodextrins and their Antidote-Like Effect on Neuro-2a Cell Viability
• The aug‐cc‐pVTZ‐J basis set for the p‐block fourth‐row elements Ga, Ge, As, Se, and Br
• Virtual Screening for Promising Kinetic Stabilizers of Light Chains in Immunoglobulin Light Chain Amyloidosis Through Drug Repurposing
• Supramolecular Chemistry 8th semester
• DataScience 4. Semester
• Computational Approach to Evaluation of Optical Properties of Membrane Probes
• Mapping Interaction Energies in Chorismate Mutase with the Fragment Molecular Orbital Method
• Correction to Polarizable Density Embedding
• Effective Fragment Molecular Orbital Method
• A computational method for the systematic screening of reaction barriers in enzymes
• Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach
• Structure-guided approach identifies a novel class of HIV-1 ribonuclease H inhibitors: binding mode insights through magnesium complexation and site-directed mutagenesis studies
• Improving Solvation Energy Predictions Using The SMD Solvation Method and Semiempirical Electronic Structure Methods
• Improving Solvation Energy Predictions Using The SMD Solvation Method and Semiempirical Electronic Structure Methods
• Response properties of embedded molecules through the polarizable embedding model
• Combining polarizable embedding with the Frenkel exciton model: applications to absorption spectra with overlapping solute–solvent bands
• Using a Genetic Algorithm to Find Molecules with Good Docking Scores
• Effective Fragment Molecular Orbital Method: A Merger of the Effective Fragment Potential and Fragment Molecular Orbital Methods†
• The effective fragment molecular orbital method for fragments connected by covalent bonds
• Mapping enzymatic catalysis using the effective fragment molecular orbital method: towards all ab initio biochemistry
• FragIt: a tool to prepare input files for fragment based quantum chemical calculations
• Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program
• Fully Integrated Effective Fragment Molecular Orbital Method
• A computational method for the systematic screening of reaction barriers in enzymes: searching for Bacillus circulans xylanase mutants with greater activity towards a synthetic substrate
• FragIt
• Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method
• Forskningsformidling - Molekylestøvsugere
• Figure of cyclodextrin
• What is missing in autonomous discovery
• Prediction of the free energy of binding for cyclodextrin-steroid complexes: phase solubility and molecular dynamics studies
• Prediction of the Free Energy of Binding for Cyclodextrin-Steroid Complexes
• cclib 2.0
• Pd EnCat™ 30 Recycling in Suzuki Cross-Coupling Reactions
• BODIPY-based nanoparticles for highly efficient photothermal/gas synergistic therapy against drug-resistant bacterial infection
• CACHE Challenge #1
• The Effective Fragment Molecular Orbital Method