Browsing by Author "Pinheiro, Silvana"
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)
Open AccessProtein 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 ...
Pinheiro, Silvana; Soteras, Ignacio; Gelpí, Josep Lluís; Dehez, François; Chipot, Christophe; Luque, F. Javier; Curutchet, Carles (Barcelona Supercomputing Center, 2015-05-05)
Open AccessBiological 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 ...