Browsing by Author "Pinheiro, Silvana"

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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)
Conference report
Open Access
Protein 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)
Conference report
Open Access
Biological 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 ...