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

Journal Article · Thu Apr 17 04:00:00 EDT 1997 · Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical

DOI:https://doi.org/10.1021/jp963014t· OSTI ID:505191

Eisenmenger, F ^[1]; Hansmann, U H.E. ^[2]

---

1. Humboldt Univ., Berlin (Germany)
2. Federal Inst. of Technology, Zuerich (Switzerland)

The multicanonical ansatz in 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 for various temperatures of the minima are 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. 28 refs., 7 figs., 3 tabs.

• OSTI ID: 505191
• Journal Information: Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical, Journal Name: Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical Journal Issue: 16 Vol. 101; ISSN 1089-5647; ISSN JPCBFK
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
55 BIOLOGY AND MEDICINE
BASIC STUDIES
66 PHYSICS
ALGORITHMS
CALCULATION METHODS
ENERGY LEVELS
MOLECULAR MODELS
MOLECULAR STRUCTURE
PEPTIDES
PROTEINS
STRUCTURAL CHEMICAL ANALYSIS