1 - 7 of 7 results

PBEQ Solver / Poisson-Boltzmann-Equations Solver

Provides a web-based graphical user interface to read biomolecular structures, solve the Poisson-Boltzmann (PB) equations and interactively visualize the electrostatic potential. PBEQ-Solver calculates (i) electrostatic potential and solvation free energy, (ii) protein–protein (DNA or RNA) electrostatic interaction energy and (iii) pKa of a selected titratable residue. It also uses the PBEQ module in the biomolecular simulation program CHARMM to solve the finite-difference PB equation of molecules specified by users.

SMPBS / Size Modified Poisson-Boltzmann Solvers

Computes biomolecular electrostatics using finite element solvers of the size modified Poisson-Boltzmann equation. SMPBS is designed with a dynamic, mobile-friendly user interface, and features easily accessible help text, asynchronous data submission, and an interactive, hardware-accelerated molecular visualization viewer based on the 3Dmol.js library. The performance of SMPBS has been sharply increased in comparison to its sister site, the SDPBS web server.


Enables evaluation of protein electrostatics in disordered polypeptides. pepKalc calculates protonation constants in an unfolded polypeptide of arbitrary length. The software can help rationalize experimental pKa shifts in an intrinsically disordered protein. It is able to evaluate protonation behavior for a typical protein in seconds. pepKalc supports deployment in virtual machine environments, and the command-line utility version can be readily containerized using Docker engine.

PCE / Protein Continuum Electrostatics

Assists in computing protein continuum electrostatics. PCE is an online service based on a macroscopic electrostatic with atomic detail (MEAD) package. It allows users to compute protein electrostatic potentials via a Finite Difference Poisson– Boltzmann method (FDPB) solver. This service is intended to facilitate electrostatics analyses of proteins and thereby broaden the accessibility to continuum electrostatics to the biological community.