TY - JOUR
T1 - Temperature dependence of distributions of conformations of a small peptide
AU - Mitsutake, Ayori
AU - Hansmann, Ulrich H.E.
AU - Okamoto, Yuko
N1 - Funding Information:
The simulations were performed on the computers at the Computer Center of the Institute for Molecular Science. This work was supported, in part, by grants from Research Fellowships of the Japan Society for the Promotion of Science for Young Scientists, from the Research for the Future Program of the Japan Society for the Promotion of Science (JSPS-RFTF98P01101), from the Japanese Ministry of Education, Science, Sports, and Culture, and from a Research Excellence Fund (E27448) of the State of Michigan.
PY - 1998
Y1 - 1998
N2 - Multicanonical Monte Carlo simulations of the pentapeptide Met- enkephalin were used to study its low-energy conformations in detail. The resulting conformations are classified into six categories of similar structures based on the pattern of intrachain hydrogen bonds. Several thermodynamic quantities such as the distributions of hydrogen bonds and those of backbone dihedral angles were obtained as a function of temperature. From these results, it was concluded that at least four of the six categories are well-defined local minimum energy states. These four categories are in agreement with our prior results based on root-mean-square interatomic distances. (C) 1999 by Elsevier Science Inc.
AB - Multicanonical Monte Carlo simulations of the pentapeptide Met- enkephalin were used to study its low-energy conformations in detail. The resulting conformations are classified into six categories of similar structures based on the pattern of intrachain hydrogen bonds. Several thermodynamic quantities such as the distributions of hydrogen bonds and those of backbone dihedral angles were obtained as a function of temperature. From these results, it was concluded that at least four of the six categories are well-defined local minimum energy states. These four categories are in agreement with our prior results based on root-mean-square interatomic distances. (C) 1999 by Elsevier Science Inc.
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U2 - 10.1016/S1093-3263(99)00013-3
DO - 10.1016/S1093-3263(99)00013-3
M3 - Article
C2 - 10522242
AN - SCOPUS:0032232530
SN - 1093-3263
VL - 16
SP - 226
EP - 238
JO - Journal of Molecular Graphics and Modelling
JF - Journal of Molecular Graphics and Modelling
IS - 4-6
ER -