Variation of the energy landscape of a small peptide under a change from the ECEPP/2 force field to ECEPP/3

被引：35

作者：

Eisenmenger, F

Hansmann, UHE

机构：

[1] HUMBOLDT UNIV BERLIN,FAC MED CHARITE,INST BIOCHEM,D-10115 BERLIN,GERMANY

[2] ETH ZURICH,SWISS CTR SCI COMP,CH-8092 ZURICH,SWITZERLAND

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 1997年 / 101卷 / 16期

关键词：

D O I：

10.1021/jp963014t

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The multicanonical ansatz is used to study variations in the energy landscape of a small peptide, Met-enkephalin, under a change from the ECEPP/2 force field to ECEPP/3. Local minima with energies up to 5 kcal/mol higher than the global minima are sampled and classified according to H-bridges and backbone angles. The distribution and relative weight fur various temperatures of the minima an calculated and compared for the two force fields. We demonstrate that while there are small differences in the energy landscape our results at relevant temperatures are robust under changes between ECEPP/2 to ECEPP/3.

引用

页码：3304 / 3310

页数：7

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