The conformation of dehydroalanine in short homopeptides: Molecular dynamics simulations of a 6-residue chain

Biophysical Chemistry

Volumn 98, Issue 3, 2002, Pages 301-312

  Zanuy, David ^a   Casanovas, Jordi ^b   Alemán, Carlos ^a  

^a UNIVERSITAT POLITÈCNICA DE CATALUNYA   (Spain)

^b UNIVERSITY OF LLEIDA   (Spain)

Author keywords

Dehydroalanine; Extended conformation; Force field; GIAO calculations; Helical conformation; Molecular dynamics

Indexed keywords

CHLOROFORM; DEHYDROALANINE; HYDROGEN; OLIGOMER; SOLVENT;

AB INITIO CALCULATION; ARTICLE; CONFORMATION; FORCE; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; PRIORITY JOURNAL; SIMULATION;

ALANINE; COMPUTER SIMULATION; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; MODELS, MOLECULAR; OLIGOPEPTIDES; PROTEIN CONFORMATION; QUANTUM THEORY; THERMODYNAMICS;

HOMO;

EID: 0037008401     PISSN: 03014622     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0301-4622(02)00108-4     Document Type: Article

References (19)

1. Conformation and design of peptides with α,β-dehydro-amino acid residues
2. Molecular conformational analyses of dehydroalanine analogues
3. Conformational properties of peptides containing dehydro amino acids
4. A conformational study of the dehydroalanine: Dipeptide and homopolypeptide
5. 10-helix conformations in dehydroalanine oligopeptides
6. 10-helix conformation in dehydroalanine oligopeptides
7. Flat peptides
8. Molecular dynamics with coupling to an external bath
9. Relative partition coefficients for organic solutes from fluid simulations
10. Numerical integration of the Cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes
11. Force-field parameters for molecular mechanical simulation of dehydroamino acid residues
12. Contracted Gaussian basis sets for molecular calculations. 1. Second row atoms, Z=11-18
13. Molecular orbital theory of magnetic shielding and magnetic susceptibility
14. Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shifts calculations
15. Si solid state NMR of hydroxyl groups on silica from first principle calculations