Citations. To acknowledge the use of the server in a publication you may list its web address http://biophysics.cs.vt.edu/H++ and cite these articles:
1. Ramu Anandakrishnan, Boris Aguilar and Alexey V. Onufriev, "H++ 3.0: automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulation", Nucleic Acids Res., 40(W1):W537-541. (2012).
2. Myers J, Grothaus G, Narayanan S, Onufriev A, "A simple clustering algorithm can be accurate enough for use in calculations of pKs in macromolecules", Proteins, 63, 928-938 (2006).
3. Gordon JC, Myers JB, Folta T, Shoja V, Heath LS and Onufriev A., "H++: a server for estimating pKas and adding missing hydrogens to macromolecules", Nucleic Acids Res. Jul 1;33:W368-71. (2005).
To reference the basic methodology that H++ is based upon, you may cite one of the pioneering works by Don Bashford, such as pKa of Ionizable Groups in Proteins: Atomic Detail from a Continuum Electrostatic Model. by D. Bashford and M. Karplus; Biochemistry, 29 10219--10225, 1990. More references can be found in the Anandakrishnan et al. publication above.
Please also specify the H++ version used.
This is an upgarded (4.0) version. Please click here for a list of the key upgrades.
Acknowledgement. In addition to the authors listed in the above publications, Igor Tolokh, Senior Research Scientist, Virginia Tech, contributed to the development and maintenance of H++.