Protein-solvent hydrogen bonding studied by NMR 1JNC' coupling constant determination and molecular dynamics simulations

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J Am Chem Soc | / 33卷 / 7859期

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[41] Determination of the Solution Conformation of HIV-1 Tat(1–9) Peptides by Means of Molecular Dynamics Simulations Considering NMR Data and Docking Studies into an Active Site Model of DP IV
Annett Fengler
Carmen Mrestani-Klaus
Dirk Reinhold
Sabine Wrenger
Siegfried Ansorge
Jürgen Faust
Klaus Neubert
Wolfgang Brandt
Molecular modeling annual, 1998, 4 : 200 - 210
[42] Determination of the solution conformation of HIV-1 Tat(1-9) peptides by means of molecular dynamics simulations considering NMR data and docking studies into an active site model of DP IV
Fengler, A
Mrestani-Klaus, C
Reinhold, D
Wrenger, S
Ansorge, S
Faust, J
Neubert, K
Brandt, W
JOURNAL OF MOLECULAR MODELING, 1998, 4 (06) : 200 - 210
[43] COMBINED USE OF MOLECULAR-DYNAMICS SIMULATIONS AND NMR TO EXPLORE PEPTIDE-BOND ISOMERIZATION AND MULTIPLE INTRAMOLECULAR HYDROGEN-BONDING POSSIBILITIES IN A CYCLIC PENTAPEPTIDE, CYCLO (GLY-PRO-D-PHE-GLY-VAL)
LIU, ZP
GIERASCH, LM
BIOPOLYMERS, 1992, 32 (12) : 1727 - 1739
[44] RESTRAINED MOLECULAR-DYNAMICS PROCEDURE FOR PROTEIN TERTIARY STRUCTURE DETERMINATION FROM NMR DATA - A LAC REPRESSOR HEADPIECE STRUCTURE BASED ON INFORMATION ON J-COUPLING AND FROM PRESENCE AND ABSENCE OF NOE
DEVLIEG, J
BOELENS, R
SCHEEK, RM
KAPTEIN, R
VANGUNSTEREN, WF
ISRAEL JOURNAL OF CHEMISTRY, 1986, 27 (02) : 181 - 188
[45] Molecular motions of hydrogen bonded CH3CN in the zeolite chabazite:: Comparison of first-principles molecular dynamics simulations with results from 1H, 2H, and 13C NMR
Trout, BL
Suits, BH
Gorte, RJ
White, D
JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (49): : 11734 - 11747

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