| Abstract: | Some effects hindering the construction of knowledge-based potentials of atom-atom interactions in problems of biopolymer modeling have been considered. It was shown that some limitations are overcome by considering the distribution of distances between noninteracting probes in the protein structure space. It was shown that knowledge-based potentials thus constructed can be effectively used to analyze the hydration of protein atoms. Using this approach, it is possible to predict the structure water location in a protein globule and recognize the correctly folded protein structure among decoys. |
