Molecular modeling of bifunctional chelate peptide conjugates. 1. Copper and indium parameters for the AMBER force field.

摘要: In this work we describe the development of parameters for In(III) and Cu(II) AMBER* force field as found in modeling package MacroModel. These were developed using automated procedures from a combination crystallographic structures ab initio calculations. The new added form substructures containing specific metal−ligand to existing field. have produced results good agreement with experiment without requiring additional changes parameters. then utilized examine conformational effects caused by conjugation InDTPA (DTPA = diethylenetriaminepentaacetic acid) CuDOTA (DOTA 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic cyclic octapeptide octreotide.