Contact potential for structure prediction of proteins and protein complexes from Potts model

The energy function is the key component of protein modeling methodology. The paper presents a semi-analytical approach to the development of contact potentials for protein structure modeling. Residue-residue and atom-atom contact energies were derived by maximizing the probability of observing native sequences in a non-redundant set of protein structures. The optimization task was formulated as an inverse statistical mechanics problem applied to the Potts model. Its solution by pseudo-likelihood maximization provides consistent estimates of coupling constants at atomic and residue levels.

https://ift.tt/2vrHZ43