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1996 Fiscal Year Final Research Report Summary

Statistical study of linear heteropolymers

Research Project

Project/Area Number 07640508
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field 物性一般(含基礎論)
Research InstitutionKanazawa University

Principal Investigator

HIWATARI Yasuaki  Kanazawa University /Faculty of Science/Professor, 理学部, 教授 (20019491)

Co-Investigator(Kenkyū-buntansha) TAKASU Masako  Kanazawa Univ. /Faculty of Sci. /Associate Prof., 理学部, 助教授 (50202148)
Project Period (FY) 1995 – 1996
Keywordsdiblock polyampholyte / protein folding / Monte-Carlo simulation / pairing transition
Research Abstract

The understanding of the conformational transitionas of biopolymers is a fundamental problem of statistical physics. Protein as well as nucleic acid folding are the main puzzling problems of biological importance. In order to tackle such problems, we undertook a systematic study of polyampholytes so as to understand the relation between the sequence of charges and the observed conformations. The term polyampholyte (designed as PA hereafter) is a generic name describing a polymer chain bearing positively and negatively charged monomers in a given sequence. A coil-globule transition was observed in an alternate polyampholyte. It was recognized that alternate sequences were highly specific and that random sequences should not exhibit any coil-globule transition. For globally neutral sequences, which is the relevant situation to proteins, our general aim is to understand what, in a given sequence, is relevant to conformational transitions. Note that nucleic acids are no PA but polyelectrol … More ytes (any nucleotide bears the same negative charge), so that the electrostatic interactions do not depend on the sequence of bases but merely on the ionic force.
Diblocks and alternate sequences are the two extreme cases among random sequences. For an alternate PA, it is just 0 (except of course for the two monomers in the middle of the chain, but their contribution becomes negligible as the chain length grows). Although long diblocks are far from being the rule among biopolymers (and hereafter it will clearly appear why they don't exist in nature at ordinary temperature) they are nonetheless relevant to the physiccs of biopolymers for the following reason : any sequence of charges generally contains small diblocks spread throughout the chain. The longer the chain, the longer the diblocks. These small diblocks should undergo the earliest transitions (i. e. at the highest temperatures). It seems therefore important to understand the nature of the transitions occurring in diblocks as a function of their size. This is the main issue of the present work. Less

  • Research Products

    (50 results)

All Other

All Publications (50 results)

  • [Publications] K.Uehara: "Frist-principle molecular dynamics calculation of selenium clusters" J. Mol. Simulation. 18. 385-394 (1997)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Uehara: "First-principles molecular dynamics simulations for Se_8 and Se_8^+ clusters" J. Mol. Simulation, in press.

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] S.Makino: "Classical Molecular Dynamics for the Formation Process of a Fullerene Molecule" J. Phys. Chem. Solids, in press.

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T. Hashimoto: "Structural Transformations of Ice at High Pressures via Molecular Dynamics Simulations" J. Mol. Simulation. 18. 115-132 (1996)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Hashimoto: "Structural transformations of ice at normal and high pressures via molecular dynamicssimulations" Proc. PCI'96, in press.

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Hashimoto: "Structural transformation of oce at high pressures via molecular dynamics simulation II" J. Mol. Simulation. 18. 395-406 (1997)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] J.Habasaki: "Fracton Exciattion and Levy Flight Dynamics in Alkali Silicate Glasses" Phys. Rev. B, in press.

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] J. Habasaki: "Relaxation processes and the mixed alkali effect in alkali metasilicate glasses" Proc. MRS Fall Meetings, in press.

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] J. Habasaki: "MD study of the mixed alkali effect in terms of the potential surfase in the lithium-potassjum metasilicate glass" J. Non-Cryst, Solids, in press.

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] J. Habasaki: "Mixed Alkali Effect in Alkali Metadilicate Glasses" Proceedings of YKIS96, in press.

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] 巾崎潤子: "アルカリケイ酸塩ガラスの構造とダイナミックス-ガラス転移,緩和現象と混合アルカリ効果-" 高分子論文集. 53. 774-787 (1996)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T. Muranaka: "Study on the β peak of χ″ for a two-dimensional supercooled fluid state via molecular dynamics simulation" J. Mol. Simulation. 16. 387-397 (1996)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Muranaka: "Coupling between Jump Motions and Correlated Motions" Proceedings of YKIS96,. (in press).

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] 橋本保: "氷に関する最近の分子動力学シミュレーション-氷の構造相転移-" 日本雪氷学会誌 雪氷. 58. 422-424 (1996)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] Y. Hiwatari: "Molecualr-dynamics simulation for the formation process of a fullerene molecule" RIKEN Rev. 14. 7-8 (1996)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K. Uehara: "First-principle molecular dynamics calculation of selenium clusters" Proceedings of the ISSPIC 8. (in press).

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T. Odagaki: "Glass transition singularities and slow relaxation" Mat. Res. Soc. Symp. Proc.367. 337-346 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] Y. Hiwatari: "Slow Dynamics in Supercooled Fluids" J. Mol. Liquids. 65/66. 123-130 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] Y.Hiwatari: "Molecular-Dynamics Study of Supercooled Liquids and the Theory of the Glass Transition" J. Phys. Soc. Jpn., Comp. Physics as a New Frontier in Condensed Matter Res.329-339 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] J. Habasaki: "MD study of the mixed alkali effect in a lithium-potassium metasilicate glass" J. Non-Crystalline Solids. 183. 12-21 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T. Muranaka: "β relaxation in a highly supercooled state via molecular dynamics simulation" Phys. Rev.E51. R2735-R2738 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] J. Habasaki: "Origins of the two-step relaxation and the boson peak in an alkali silicate glass studied by molecular-dynamics simulation" Phys Rev.E52. 2681-2687 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] J. B. Imbert: "Conformational Transitions of a Diblock Polyampholyte in 2 and 3 Dimensions" submitted to Europhysucs Letters.

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] N. Urakami: "Multicanonical Monte Carlo Simulation of a Polymer with Stickers" J. Phys. Sci. of Japan. 65. 2694-2699 (1996)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] N. Urakami: "The distribution of the Gyration Radius of a Model of Ionomer Studied by Multicanonical Monte Carlo Simulation" Mol. Simylation,. (in press).

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] N.Urakami: "Monte-Carlo simulation of a polymer with stickers・・・Initial relaxation and free energy calculations・・・" Proceedings of YKIS96,. in press.

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Uehara: "First-principle molecular dynamics calculation of selenium clusters" J.Mol. Simulation. 18. 385-394 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Uehara: "First-principles molecular dynamics simulations for Se_8 and Se_8^+ clusters" J.Mol. Simulation. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] S.Makino: "Classical Molecular Dynamics for the Formation Process of a Fullerene Molecule" J.Phys. Chem. Solids. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T.Hashimoto: "Structural Transformations of Ice at High Pressures via Molecular Dynamics Simulations" J.Mol. Simulation. 18. 115-132 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Hashimoto: "Structural transformations of ice at normal and high pressures via molecular dynamics simulations" Proc. PCI'96. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T.Hashimoto: "Structural transformations of ice at high pressures via molecular dynamics simulations II" J.Mol. Simulation. 18. 395-406 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] J.Habasaki: "Fracton Excitation and Levy Flight Dynamics in Alkali Silicate Glasses" Phys. Rev. B. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] J.Habasaki: "Relaxation processes and the mixed alkali effect in alkali metasilicate glasses" Proc. MRS Fall Meetings. (in press). (1996)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] J.Habasaki: "MD study of the mixed alkali effect in terms of the potential surface in the lithium-potassium metasilicate glass" J.Non-Cryst, Solids. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] J.Habasaki: "Mixed Alkali Effect in Alkali Metadilicate Glasses" Proceedings of YKIS96. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T.Muranaka: "Study on the beta peak of chi" for a two-dimensional supercooled fluid state via molecular dynamics simulation" J.Mol. Simulation. 16. 387-397 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T.Muranaka: "Coupling between Jump Motions and Correlated Motions" Proceedings of YKIS96. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Y.Hiwatari: "Molecualr-dynamics simulation for the formation process of a fullerene molecule" RIKEN Rev. 14. 7-8 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Uehara: "First-principle molecular dynamics calculation of selenium clusters" proceedings of the ISSPIC 8. (in press.).

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T.Odagaki: "Glass transition singularities and slow relaxation" Mat. Res. Soc. Symp. Proc.367. 337-346 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Y.Hiwatari: "Slow Dynamics in Supercooled Fluids" J.Mol. Liquids. 65/66. 123-130 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Y.Hiwatari: "Molecular-Dynamics Study of Supercooled Liquids and the Theory of the Glass Transition" J.Phys. Soc. Ipn., Comp. Physics as a New Frontier in Condensed Matter Res. 329-339 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] J.Habasaki: "MD study of the mixed alkali effect in a lithium-potassium metasilicate glass" J.Non-Crystalline Solids. 183. 12-21 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T.Muranaka: "beta relaxation in a highly supercooled state via molecular dynamics simulation" Phys. Rev. E51. R2735-R2738 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] J.Habasaki: "Origins of the two-step relaxation and the boson peak in an alkali silicate glass studied by molecular-dynamics simulation" Phys Rev. E52. 2681-2687 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] J.B.Imbert: "Conformational Transitons of a Diblock Polyampholyte in 2 and 3 Dimensions" submitted to Europhysucs Letters.

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] N.Urakami: "Multicanonical Monte Carlo Simulation of a Polymer with Stickers" J.Phys. Sci. of Japan. 65. 2694-2699 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] N.Urakami: "The distribution of the Gyration Radius of a Model of Ionomer Studied by Multicanonical Monte Carlo Simulation" Mol. Simylation. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] N.Urakami: "Monte-Carlo simulation of a polymer with stickers---Intial relaxation and free energy calulations---" Proceedings of YKIS96. (in press).

    • Description
      「研究成果報告書概要(欧文)」より

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Published: 1999-03-09  

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