Exploring conformational changes coupled to ionization states using a hybrid Rosetta-MCCE protocol.

Abstract excerpt

A hybrid protocol combining Rosetta fullatom refinement and Multi-Conformation Continuum Electrostatics (MCCE) to estimate pK(a) is applied to the blind prediction of 94 mutated residues in Staphylococcal nuclease (SNase), as part of the pK(a)-cooperative benchmark test. The standard MCCE method is limited to sidechain conformational changes. The Rosetta refinement protocol is used to add the backbone...

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