PCE: Protein Continuum Electrostatics

PCE: Protein Continuum Electrostatics - pKa calculations

This is an interface to electrostatic calculations using D. Bashford' MEAD program.

Warning: Due to the important computational cost and methodologic limitations, pKa calculations are currently restricted to less than 50 titratable sites.
Titratable amino-acid types are: ASP, GLU, LYS, ARG, HIS, TYR, CYS although by default, TYR and CYS are not considered.
If the query structure contains more than 50 titratable sites, the calculation will be unreliable.

ASP:	GLU:	ARG:
LYS:	HIS:	TYR:
CYS:

PCE: Protein Continuum Electrostatics - pKa calculations

This is an interface to electrostatic calculations using D. Bashford' MEAD program.

Additional help here.

Select a file (.pdb)

Chains to consider (ex: A,D):

or enter a PDB Id (ex: 1tim, 1timA)

Calculation parameters:

Protein internal dielectic :

Solvent dielectic :

Ionic strength :

Specification of the titratable sites:

Amino-acid types to titrate:

ASP:

GLU:

ARG:

LYS:

HIS:

TYR:

CYS:

PCE: Protein Continuum Electrostatics - pKa calculations

This is an interface to electrostatic calculations using D. Bashford' MEAD program.

Additional help here.

Select a file (.pdb)

Chains to consider (ex: A,D):

or enter a PDB Id (ex: 1tim, 1timA)

Calculation parameters:

Protein internal dielectic :

Solvent dielectic :

Ionic strength :

Specification of the titratable sites:

Amino-acid types to titrate:

ASP: Yes

GLU: Yes

ARG: Yes

LYS: Yes

HIS: Yes

TYR: Yes No

CYS: Yes No

ASP:

GLU:

ARG:

LYS:

HIS:

TYR:

CYS: