compas (version 0.1.1)

dfireE: DFIRE Energy Evaluation for Protein Conformations

Description

Calculates the energy of a protein conformation using the DFIRE potential.

Usage

dfireE(pdb)

Arguments

pdb

A PDB object, read using read.pdb.

Value

Returns the DFIRE energy.

References

Zhou, Hongyi, and Yaoqi Zhou. "Distance-scaled, finite ideal-gas reference state improves structure-derived potentials of mean force for structure selection and stability prediction." Protein science 11.11 (2002): 2714-2726.

Examples

# NOT RUN {
dfireE(nat879)

# }