2006
Elucidation of Rate Variations for a Diels−Alder Reaction in Ionic Liquids from QM/MM Simulations
Acevedo O, Jorgensen WL, Evanseck JD. Elucidation of Rate Variations for a Diels−Alder Reaction in Ionic Liquids from QM/MM Simulations. Journal Of Chemical Theory And Computation 2006, 3: 132-138. PMID: 26627159, DOI: 10.1021/ct6002753.Peer-Reviewed Original ResearchQM/MM simulationsIonic liquidsEMI cationTransition stateMM simulationsOPLS-AA force field parametersQM/MM calculationsBasic ionic liquidFree energy perturbation calculationsReaction rateHydrogen bond donorForce field parametersLewis acid effectRelative rate enhancementKey stationary pointsSolute-solvent interactionsEndo/exo ratioAcidic meltsBond donorHydrogen bondingMM calculationsWater moleculesAqueous solutionHydrogen bondsElectrostatic interactions
2004
Relationship between Side Chain Structure and 14-Helix Stability of β3-Peptides in Water
Kritzer JA, Tirado-Rives J, Hart SA, Lear JD, Jorgensen WL, Schepartz A. Relationship between Side Chain Structure and 14-Helix Stability of β3-Peptides in Water. Journal Of The American Chemical Society 2004, 127: 167-178. PMID: 15631466, PMCID: PMC2873033, DOI: 10.1021/ja0459375.Peer-Reviewed Original ResearchConceptsAlpha-helix foldingSide chain structureChain structureSolution-phase calculationsClass of foldamersSide-chain hydrogen bondingSide-chain carbonsAlpha-amino acidsHydrogen bondingΒ3‐PeptidesMacromolecular targetsChain carbonsRational designSuch moleculesConsiderable current interestDiverse functionalitiesFoldamersAlpha-helix propensityPolymersExperimental trendsAmino acidsSimilar versatilityAcidHomothreonineStructure