[AMBER] Constant pH for large number of titratable residues

From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Date: Thu, 24 Jun 2021 12:35:28 -0400

Dear Amber Community,

What is the practical limit on the number of residues I should designate as titratable for a constant pH simulation? I want to estimate pKas, as well as study conformational effects at pH extremes (2 versus 10), but my system has 62 acidic and 67 basic residues.

Best regards,
Matthew


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Received on Thu Jun 24 2021 - 10:00:02 PDT