Carbonic anhydrase binding site parameterization in OPLS-AA force field.
作者： Guillaume Bernadat , Claudiu T. Supuran , Bogdan I. Iorga
DOI: 10.1016/J.BMC.2012.10.040
关键词:
摘要: Abstract The parameterization of carbonic anhydrase binding site in OPLS-AA force field was performed using quantum chemistry calculations. Both OH2 and OH− forms the were considered, showing important differences terms atomic partial charges. Three different protocols used, results obtained highlighted importance including an extended charge calculation. parameters subsequently validated standard molecular dynamics simulations. presented this work should greatly facilitate use simulations for studying anhydrase, more generally, metallo-enzymes.
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