TY - JOUR
T1 - Molecular dynamics of C-peptide of ribonuclease A studied by replica-exchange Monte Carlo method and diffusion theory
AU - La Penna, Giovanni
AU - Mitsutake, Ayori
AU - Masuya, Masato
AU - Okamoto, Yuko
N1 - Funding Information:
This work has been done within the bilateral agreement for scientific and technological cooperation between the National Research Council (Italy) and the Japan Society for the Promotion of Science (JSPS). The authors thank Angelo Perico (CNR) for many suggestions on this work. The simulations were performed on the computers at the Research Center for Computational Science, Okazaki National Research Institutes. This work was supported, in part, by a grant from the Research for the Future Program of the Japan Society for the Promotion of Science (JSPS-RFTF98P01101). This work was also supported, in part, by Grants-in-Aid from the Ministry of Education, Culture, Sports, Science and Technology of Japan for Scientific Research on Priority Areas (C) “Genome Information Science” and for Young Scientists (B), 14740170, 2002.
PY - 2003/10/28
Y1 - 2003/10/28
N2 - Generalized-ensemble algorithm and diffusion theory have been combined in order to compute the dynamical properties monitored by nuclear magnetic resonance (NMR) 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 the Smoluchowski diffusion equation has 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.
AB - Generalized-ensemble algorithm and diffusion theory have been combined in order to compute the dynamical properties monitored by nuclear magnetic resonance (NMR) 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 the Smoluchowski diffusion equation has 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.
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U2 - 10.1016/j.cplett.2003.07.031
DO - 10.1016/j.cplett.2003.07.031
M3 - Article
AN - SCOPUS:0142248393
SN - 0009-2614
VL - 380
SP - 609
EP - 619
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -