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Exploration of the conformational space of oxytocin and arginine-vasopressin using the electrostatically driven Monte Carlo and molecular dynamics methods by Adam Liwo; Anna Tempczyk; Stanislaw Oldziej; Mark D. Shenderovich; Victor J. Hruby; Sekhar Talluri; Jerzy Ciarkowski; Franciszek Kasprzykowski; Leszek Lankiewicz; Zbigniew Grzonka is a scholarly article available to read on EtoBox.

What is Exploration of the conformational space of oxytocin and arginine-vasopressin using the electrostatically driven Monte Carlo and molecular dynamics methods about?

ConfOrmutional una1.vsi.s ofthe neurohypophyseal hormones oxytocin (OT) and arginine-vasopressin ( A VP) has been carried out using two different computational approuche.s and three ji~rce .fields, numely bj3 the Electrostutically Driven Monte Carlo (EDMC) method, with the Empirical Confimnutional Energy Progrum for Peptides (ECEPP/3) force$eld or with the ECEPP/3 jbrcejield plus u hydration-shell model, und by simulated-annealing molecular d.vnamics with the Consistent Valence Force Field (CVFF). The low-energy conformations obtuined,fi)r both hormones w r e classijed using the minimal-tree clustering algorithm und characterizedaccording to the locations ofP-turns in the cyclic moieties. Calculations with the CVFF ,fi)rce.field located confi,rmations with u P-turn at residues 3 and 4 as the lowest energy ones both jbr OT und,fbr A VP. In the ECEPP/3forcefield the lowest energy conjbrmarion qf'OT contained a @-turn at residues 2 and 3, confirmations with this location ofthe turn being higher

Author

Adam Liwo; Anna Tempczyk; Stanislaw Oldziej; Mark D. Shenderovich; Victor J. Hruby; Sekhar Talluri; Jerzy Ciarkowski; Franciszek Kasprzykowski; Leszek Lankiewicz; Zbigniew Grzonka

Publisher

Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0006-3525)

Published

1998

Language

EN