Structure of Met-enkephalin in explicit aqueous solution using replica exchange molecular dynamics

Proteins: Structure, Function and Genetics

Volumn 46, Issue 2, 2002, Pages 225-234

  Sanbonmatsu, K Y ^a   Garcia A E ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

Energy landscape; Kinetic trapping; Molecular dynamics; Opioid; Parallel computing; Protein folding

Indexed keywords

METENKEPHALIN;

ALPHA HELIX; AQUEOUS SOLUTION; ARTICLE; CONFORMATIONAL TRANSITION; MOLECULAR DYNAMICS; MOLECULAR MODEL; PRIORITY JOURNAL; PROBABILITY; PROTEIN BINDING; PROTEIN TERTIARY STRUCTURE; PROTEIN VARIANT; SIMULATION; STRUCTURE ANALYSIS; TEMPERATURE SENSITIVITY;

ALGORITHMS; ENKEPHALIN, METHIONINE; PROTEIN CONFORMATION; PROTEIN FOLDING; SOLUTIONS; TEMPERATURE; WATER;

EID: 0036467163     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/prot.1167     Document Type: Article

References (39)

1. Identification of two related pentapeptides from the brain with potent opiate agonist activity
2. Opposing tonically active endogenous opioid systems modulate the mesolimbic dopaminergic pathway
3. Conformational analysis of Met-enkephalin in both aqueous solution and in the presence of sodium dodecyl sulfate micelles using multidimensional NMR and molecular modeling
4. Alcohol addiction (alcoholism) and the opioid system
5. Am Biotechnol Lab
6. Conformational states of enkephalins in solution
7. Circular dichroism and absorption study of the structure of methionine-enkephalin in solution
8. Conformational study of [Met5]enkephalin-Arg-Phe in the presence of phosphatidylserine vesicles
9. Fluorescence study on the conformation of a cyclic enkephalin analog in aqueous solution
10. Conformation of [Leu5]enkephalin from x-ray-diffraction: Features important for recognition at opiate receptor
11. Characterization of the bioactive form and molecular determinants of recognition of cyclic enkephalin peptides at the delta-opioid receptor
12. Conformational behavior and flexibility of met-enkephalin
13. Conformational study of Metenkephalin in its Zwitterionic form
14. Monte Carlo-minimization approach to the multiple-minima problem in protein folding
15. Parallel tempering algorithm for conformational studies of biological molecules
16. The folding funnel landscape for the peptide Met-enkephalin
17. Multicanonical algorithms for 1st order phase-transitions
18. Prediction of peptide conformation by multicanonical algorithm: New approach to the multipleminima problem
19. Monte-Carlo simulation of a first-order transition for protein-folding
20. Exchange Monte Carlo method and application to spin glass simulations
21. Replica-exchange molecular dynamics method for protein folding
22. Adventures in improving the scaling and accuracy of a parallel molecular dynamics program
23. Exploring the energy landscape of a beta hairpin in explicit solvent
24. The kinetics of water penetration and escape in proteins
25. Water penetration and escape in proteins
26. Water penetration and escape in proteins
27. Conformational diffusion and helix formation kinetics
28. A 2nd generation force-field for the simulation of proteins, nucleic-acids, and organic-molecules
29. Molecular-dynamics with coupling to an external bath
30. Calculation of the Phi-Psi maps for alanyl and glycyl dipeptides with different additive and non-additive molecular mechanical models
31. Theoretical-study of blocked glycine and alanine peptide analogs
32. Molecular dynamics simulations of Leu-enkephalin in water and DMSO
33. Large-amplitude nonlinear motions in proteins
34. Multibasin dynamics of a protein in a crystal environment
35. VMD: Visual molecular dynamics
36. Nanosecond time scale folding dynamics of a pentapeptide in water
37. Statistical clustering techniques for the analysis of long molecular dynamics trajectories: Analysis of 2.2-ns trajectories of YPGDV