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

D. E. Reichert, P. O. Norrby, M. J. Welch

Research output: Contribution to journalArticle

17 Scopus citations

Abstract

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

Original languageEnglish
Pages (from-to)5223-5230
Number of pages8
JournalInorganic Chemistry
Volume40
Issue number20
DOIs
StatePublished - Sep 24 2001

Fingerprint Dive into the research topics of 'Molecular modeling of bifunctional chelate peptide conjugates.1. Copper and indium parameters for the AMBER force field'. Together they form a unique fingerprint.

  • Cite this