30 results on '"Kongsted, Jacob"'
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2. Natamycin sequesters ergosterol and interferes with substrate transport by the lysine transporter Lyp1 from yeast
3. Recent developments in the medicinal chemistry of single boron atom-containing compounds
4. Direct observation of nystatin binding to the plasma membrane of living cells
5. Membrane organization and intracellular transport of a fluorescent analogue of 27-hydroxycholesterol
6. Binding and intracellular transport of 25-hydroxycholesterol by Niemann-Pick C2 protein
7. Binding and intracellular transport of 25-hydroxycholesterol by Niemann-Pick C2 protein
8. Structural design of intrinsically fluorescent oxysterols
9. Binding affinity models for Falcipain inhibition based on the Linear Interaction Energy method
10. Design of new fluorescent cholesterol and ergosterol analogs: Insights from theory
11. A comparative study of binding affinities for 6,7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method
12. The chemistry of Coulomb blockade diamonds for 1,4-diamino-benzene
13. The Second-Order Polarization Propagator Approximation (SOPPA) method coupled to the polarizable continuum model
14. Convergence of environment polarization effects in multiscale modeling of excitation energies
15. Low-voltage organic phototransistors based on naphthyl end-capped oligothiophene nanofibers
16. Synthesis, biological evaluation and molecular modelling studies of 4-anilinoquinazoline derivatives as protein kinase inhibitors
17. Solvatochromic shifts vs nanosolvation patterns: Uracil in water as a test case
18. A theoretical investigation of gas phase NO3 initiated nitration of p-cresol
19. Benchmarking SOPPA(CC2) for the calculation of indirect nuclear spin–spin coupling constants: Carbocycles
20. Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches
21. Charge transfer excitation energies in pyridine–silver complexes studied by a QM/MM method
22. Solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in 1-methyltriazoles
23. Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation
24. Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants
25. Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water
26. The electronic spectrum of the micro-solvated alanine zwitterion calculated using the combined coupled cluster/molecular mechanics method
27. Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
28. A coupled cluster study of the oriented circular dichroism of the n→π∗ electronic transition in cyclopropanone and natural optical active related structures
29. Molecular electric properties of liquid water calculated using the combined coupled cluster/molecular mechanics method
30. Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method
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