H++ is an automated system that computes pK values
of ionizable groups in macromolecules and adds missing hydrogen atoms
according to the specified pH of the environment.
Given a (PDB) structure file on input, H++ outputs the completed
structure in several common
formats (PDB, PQR, AMBER inpcrd/prmtop) and provides
a set of tools for analysis of electrostatic-related molecular
properties. Why H++
H++ in more detail. Citations
Please report problems to the H++ team: ramu@vt.edu
NEWS:
4/3/2023 - DUE TO SECURITY ISSUES YOU MUST LOGIN TO USE H++
8/2022 -
AMBER compatible output PDB structure includes CONECT records
1/2022 - New release of H++ (Version 4.0), which includes the following upgrades:
- AmberTools 20
- Newer force fields parameters (see below)
- AMBER compatible output PDB (PQR) structure
- OpenBabel v3.1.1 for ligands
- CentOS 8 for improved server security
- Intel Xeon E-2278G 8-core CPU for faster processing
7/2019 -
H++ can now process structures with phosphorylated side chains.
See FAQ.
7/2019 -
FAQ has been updated to indicate that
the c-terminus can be capped with an amide cap (-NH2),
in addition to N-methylamide (NME) capping.
11/2018 -
Fixed error encountered when processing a structure containing
more than two CYS residues within 3A of each other.
11/2017 -
Security and operating system upgrade to prevent unauthorized access to the H++ server
12/2016 -
H++ can now calculate the pKs for proteins embedded in a membrane.
See FAQ for details.
NOTE: Current AMBER force fields in use:
ff19SB for protein, ff99bsc0+bsc1 for DNA, ff99bsc0_CaseP_Shaw for RNA,
lipid17 for lipids, ionsjc_tip4pew+ions234lm_126_tip4pew for ions)
See
FAQ for details.
