Listar por tema "Simulations"
Mostrando ítems 1-2 de 2
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Computational mutagenesis reveals the role of active-site tyrosine in stabilising a boat conformatión for the substrate: QM/MM molecular dynamics studies of wild-type and mutant xylanases
Royal Society of Chemistry (2009)Molecular dynamics simulations have been performed for non-covalent complexes of phenyl b-xylobioside with the retaining endo-b-1,4-xylanase from B. circulans (BCX) and its Tyr69Phe mutant using a hybrid QM/MM methodology. ... -
The log of gravity revisited
Taylor & Francis (2011-09-23)This paper evaluates the performance of alternative estimation methods for gravity models with heteroskedasticity and zero trade values. Both problematic issues, recently addressed by Santos Silva and Tenreyro in an ...