2003/09/05 by Giovanni La Penna, Ayori Mitsutake, Masato Masuya +1 · 1 citation
Biochemistry, Genetics and Molecular Biology · Chemistry · Physics and Astronomy · #Advanced NMR Techniques and Applications #Protein Structure and Dynamics #Spectroscopy and Quantum Chemical Studies #cond-mat.stat-mech #q-bio.BM
paper · pdf · doi:10.1016/j.cplett.2003.07.031
17 pages, 5 figures, (LaTeX); Chemical Physics Letters, in press
arxiv created 2003/09/05 · openalex publication_date 2003/10/01 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/29
Generalized-ensemble algorithm and diffusion theory have been combined in order to compute the dynamical properties monitored by nuclear magnetic resonance experiments from efficient and reliable evaluation of statistical averages. Replica-exchange Monte Carlo simulations have been performed with a C-peptide analogue of ribonuclease A, and Smoluchowski diffusion equations have been applied. A fairly good agreement between the calculated and measured 1H-NOESY NMR cross peaks has been obtained. The combination of these advanced and continuously improving statistical tools allows the calculation of a wide variety of dynamical properties routinely obtained by experiments.