Exploració per autor "Curutchet, Carles"
Ara es mostren els items 1-3 de 3
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Assessing drug-protein binding by simulation of stereoselective energy transfer dynamics: electronic interactions between tryptophan and flurbiprofen
Pinheiro, Silvana; Curutchet, Carles (Barcelona Supercomputing Center, 2015-05-05)
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Accés obertProtein fluorescence decays are difficult to interpret and often involving several energy transfer processes among Trp residues or Trp-ligands. In this study, we simulate EET rates by computing MD-averaged electronic ... -
Cation–π–cation interactions in structural biology
Pinheiro, Silvana; Soteras, Ignacio; Gelpí, Josep Lluís; Dehez, François; Chipot, Christophe; Luque, F. Javier; Curutchet, Carles (Barcelona Supercomputing Center, 2015-05-05)
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Accés obertBiological structures are stabilized by a variety of noncovalent interactions, such as hydrogen bonds, π –stacking, salt bridges or hydrophobic interactions. Besides hydrogen bonds and π– stacking, cation–π interactions ... -
Single amino acid mutation controls hole transfer dynamics in DNAmethyltransferase HhaI complexes
Corbella, Marina; Voityuk, Alexander A.; Curutchet, Carles (Barcelona Supercomputing Center, 2015-05-05)
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Accés obertDifferent mutagenic effects are generated by DNA oxidation that implies the formation of radical cation states (socalled holes) on purine nucleobases in the π stack. The interaction of DNA with proteins may protect DNA ...