Package ffx.potential.parameters

Enum Class TitrationUtils.Titration

java.lang.Object
java.lang.Enum<TitrationUtils.Titration>
ffx.potential.parameters.TitrationUtils.Titration
All Implemented Interfaces:
Serializable, Comparable<TitrationUtils.Titration>, Constable
Enclosing class:
TitrationUtils
public static enum TitrationUtils.Titration extends Enum<TitrationUtils.Titration>
Amino acid protonation reactions. Constructors below specify intrinsic pKa and reference free energy of protonation, obtained via BAR on capped monomers. pKa values from Thurlkill, Richard L., et al. "pK values of the ionizable groups of proteins." Protein science 15.5 (2006): 1214-1218.

HIS to HID/HIE pKa values from Bashford, Donald, et al. "Electrostatic calculations of side-chain pKa values in myoglobin and comparison with NMR data for histidines." Biochemistry 32.31 (1993): 8045-8056.

ASP value from Grimsley, Gerald R., J. Martin Scholtz, and C. Nick Pace. "A summary of the measured pK values of the ionizable groups in folded proteins." Protein Science 18.1 (2009): 247-251.

2023 Fmod values ASP: -71.10 GLU: -83.40 LYS: 41.77 CYS: -66.2 HID: 40.20 HIE: 37.44

March 2024 Fmod values from R. Gogal ASP: -70.35 GLU: -81.90 LYS: 41.45 CYS: -59.5 HID: 40.20 HIE: 37.44

  • Enum Constant Details

  • Field Details

    • pKa

      public final double pKa

    • freeEnergyDiff

      public final double freeEnergyDiff

    • freeEnergyDiff2

      public final double freeEnergyDiff2

    • freeEnergyDiffGK

      public final double freeEnergyDiffGK

    • freeEnergyDiffGK2

      public final double freeEnergyDiffGK2

    • cubic

      public final double cubic

    • quadratic

      public final double quadratic

    • linear

      public final double linear

    • offset

      public final double offset

    • protForm

      public final AminoAcidUtils.AminoAcid3 protForm

    • deprotForm

      public final AminoAcidUtils.AminoAcid3 deprotForm

  • Method Details

    • values

      public static TitrationUtils.Titration[] values()
      Returns an array containing the constants of this enum class, in the order they are declared.
      Returns:
      an array containing the constants of this enum class, in the order they are declared

    • valueOf

      public static TitrationUtils.Titration valueOf(String name)
      Returns the enum constant of this class with the specified name. The string must match exactly an identifier used to declare an enum constant in this class. (Extraneous whitespace characters are not permitted.)
      Parameters:
      name - the name of the enum constant to be returned.
      Returns:
      the enum constant with the specified name
      Throws:
      IllegalArgumentException - if this enum class has no constant with the specified name
      NullPointerException - if the argument is null