2016
Elucidating the Origin of Long Residence Time Binding for Inhibitors of the Metalloprotease Thermolysin
Cramer J, Krimmer S, Fridh V, Wulsdorf T, Karlsson R, Heine A, Klebe G. Elucidating the Origin of Long Residence Time Binding for Inhibitors of the Metalloprotease Thermolysin. ACS Chemical Biology 2016, 12: 225-233. PMID: 27959500, DOI: 10.1021/acschembio.6b00979.Peer-Reviewed Original ResearchConceptsCharge-assisted hydrogen bondsMetalloprotease thermolysinSurface plasmon resonance spectroscopyDrug discoveryHigh-resolution crystal structuresPlasmon resonance spectroscopyKinetic dataProtein-ligand interactionsStructure-kinetic relationshipsRational drug discoveryHigh conservationHydrogen bondsDissociation rate constantsStrength of interactionThermolysin inhibitorsMetalloprotease familyCrystal structureMolecular mechanismsSide chainsStrand motifResonance spectroscopyStructural motifsRate constantsRate-limiting stepLigand releaseRational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands
Krimmer S, Cramer J, Betz M, Fridh V, Karlsson R, Heine A, Klebe G. Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. Journal Of Medicinal Chemistry 2016, 59: 10530-10548. PMID: 27933956, DOI: 10.1021/acs.jmedchem.6b00998.Peer-Reviewed Original ResearchConceptsDifferent hydrophobic substituentsKinetic binding profilesProtein-bound ligandsParent ligandSurface plasmon resonanceWater moleculesProtein-bound inhibitorThermolysin inhibitorsHigh-resolution crystallographyCongeneric seriesRational designWater networkMD simulationsHydrophobic substituentsPlasmon resonanceSubstituentsAffinity enhancementLigandsWater polygonsWater layerSurface water networkSurface water layerBinding signatureResidence timeCrystallography
2011
Synthesis and Characterization of Poly(ε‐caprolactone)‐block‐poly[N‐(2‐hydroxypropyl)methacrylamide] Micelles for Drug Delivery
Krimmer S, Pan H, Liu J, Yang J, Kopeček J. Synthesis and Characterization of Poly(ε‐caprolactone)‐block‐poly[N‐(2‐hydroxypropyl)methacrylamide] Micelles for Drug Delivery. Macromolecular Bioscience 2011, 11: 1041-1051. PMID: 21567954, PMCID: PMC4598047, DOI: 10.1002/mabi.201100019.Peer-Reviewed Original ResearchMeSH KeywordsAcrylamidesBiocompatible MaterialsCell Line, TumorCell SurvivalDrug CompoundingDrug Delivery SystemsHumansInhibitory Concentration 50KineticsMagnetic Resonance SpectroscopyMaleMicellesMicroscopy, Electron, TransmissionParticle SizePolyestersPolyethylene GlycolsPolymerizationPolymersProstatic NeoplasmsRetinoids