NR AFXG
AU Jacchieri,S.G.
TI Stepwise assembling of polypeptide chain energy distributions
QU Computers and Chemistry 2001 Mar; 25(2): 145-59
PT journal article
AB The principles and application of conformational analysis software that makes use of a new algorithm are described. It is known that the existence of a local energy minimum in the energy landscape is in general related to the clustering of polypeptide chain conformations near that energy value or, in other words, to a high density of states. A criterion based on this principle is part of an algorithm employed to select subsets of polypeptide chain conformations in broad energy ranges. Chain fragments belonging to these subsets are then combined to build larger polypeptide chains and the corresponding energy distributions. The functionality of the various operations employed in the process is described and the FORTRAN 77 source code that defines the algorithm is listed. The methodology is illustrated with a calculation involving three chain fragments belonging to the cellular prion protein (PrPc).
MH *Algorithms; Peptides/*chemistry; PrPc Proteins/chemistry; Protein Conformation; Protein Structure, Secondary; *Software; Support, Non-U.S. Gov't; Thermodynamics
AD Fundacao Ant nio Prudente, Sao Paulo SP, Brazil. jacchier@nodel.com.br
SP englisch
PO England