2018
Bayesian analysis of isothermal titration calorimetry for binding thermodynamics
Nguyen T, Rustenburg A, Krimmer S, Zhang H, Clark J, Novick P, Branson K, Pande V, Chodera J, Minh D. Bayesian analysis of isothermal titration calorimetry for binding thermodynamics. PLOS ONE 2018, 13: e0203224. PMID: 30212471, PMCID: PMC6136728, DOI: 10.1371/journal.pone.0203224.Peer-Reviewed Original Research
2017
Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors
Cramer J, Krimmer S, Heine A, Klebe G. Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors. Journal Of Medicinal Chemistry 2017, 60: 5791-5799. PMID: 28590130, DOI: 10.1021/acs.jmedchem.7b00490.Peer-Reviewed Original ResearchConceptsPolar groupsThermolysin inhibitorsProtein pocketFirst hydration shellProtein-ligand complexesProtein-solvent interfaceProspective binding sitesWater moleculesHydration shellSolvent effectsAmmonium groupsPartial desolvationSolvent-exposed positionsBinding thermodynamicsWater reorganizationThermodynamic fingerprintLead optimizationInhibitor scaffoldsHydrophobic analoguesDesolvationPharmacokinetic propertiesOpen pocket