Semianalytical calculation of molecular surface areas and derivatives as a function of atomic coordinates and radii.
Potentials of mean force for ions of various sizes, interacting in explicit water (TIP3P).
Compute solvation free energies using our SEA water model.
Measure the similarity between two protein structures using a simple elastic network model.
A tool for selecting one structure to represent an ensemble of conformations.
HPlattice is a Python library for the HP lattice model of Dill and Chan. It is ideally used as a teaching tool, or as a way to quickly prototype 2D lattice simulation ideas with easy-to-use extensible code.