Computational methods for macromolecules : challenges and applications : proceedings of the 3rd international workshop on algorithms for macromolecular modeling, New York, October 12-14, 2000
著者
書誌事項
Computational methods for macromolecules : challenges and applications : proceedings of the 3rd international workshop on algorithms for macromolecular modeling, New York, October 12-14, 2000
(Lecture notes in computational science and engineering, 24)
Springer, c2002
大学図書館所蔵 全4件
  青森
  岩手
  宮城
  秋田
  山形
  福島
  茨城
  栃木
  群馬
  埼玉
  千葉
  東京
  神奈川
  新潟
  富山
  石川
  福井
  山梨
  長野
  岐阜
  静岡
  愛知
  三重
  滋賀
  京都
  大阪
  兵庫
  奈良
  和歌山
  鳥取
  島根
  岡山
  広島
  山口
  徳島
  香川
  愛媛
  高知
  福岡
  佐賀
  長崎
  熊本
  大分
  宮崎
  鹿児島
  沖縄
  韓国
  中国
  タイ
  イギリス
  ドイツ
  スイス
  フランス
  ベルギー
  オランダ
  スウェーデン
  ノルウェー
  アメリカ
注記
Includes bibliographical references
内容説明・目次
内容説明
3 The workshop on Methods for Macromolecular Modeling (M ) , held at New York University on 12- 14 October 2000, attracted 187 participants from Eu- rope, Asia, the Americas, and the Middle East. (see monod.biomath .nyu.eduj rvhganjconfOO.html for more information). The exciting program was made possible by the dedicated work of the international advisory committee whose members were P. Deuflhard, J. Hermans, B. Leimkuhler, A. E. Mark, S. Reich, T. Schlick, and R. Skeel. We are indebted to the following agen- cies and institutions for their generous support: the Burroughs Wellcome Fund, Department of Energy, National Science Foundation, National Insti- tutes of Health, Computational Biomedicine Initiative at Mount Sinai School of Medicine, and NYU's Courant Institute of Mathematical Sciences, Depart- ment of Chemistry, and Science Council. This volume is a collection of 19 review and original articles by the speak- 3 ers and participants of the M workshop.
The topics covered include molecu- lar dynamics methods, Monte Carlo methods, other conformational sampling methods, free energy methods, long range interactions and fast electrostatics, and statistical approaches to protein structures. A perspective article intro- duces the contributions in this volume and reflects on future prospects in macromolecular modeling.
目次
Methods for Macromolecular Modeling (M3): Assessment of Progress and Future Perspectives.- I Biomolecular Dynamics Applications.- Mathematics and Molecular Neurobiology.- Structural and Dynamical Characterization of Nuclei Acid Water and Ion Binding Sites.- II Molecular Dynamics Methods.- A Test Set for Molecular Dynamics Algorithms.- Internal Coordinate Molecular Dynamics Based on the Spectroscopic B-Matrix.- The Sigma MD Program and a Generic Interface Applicable to Multi-Functional Programs with Complex, Hierarchical Command Structure.- Overcoming Instabilities in Verlet-I/r-RESPA with the Mollified Impulse Method.- III Monte Carlo Methods.- On the Potential of Monte Carlo Methods for Simulating Macromolecular Assemblies.- Structure Calculation of Protein Segments Connecting Domains with Defined Secondary Structure: A Simulated Annealing Monte Carlo Combined with Biased Scaled Collective Variables Technique.- IV Other Conformational Sampling Methods.- Hierarchical Uncoupling-Coupling of Metastable Conformations.- Automatic Identification of Metastable Conformations via Self-Organized Neural Networks.- V Free Energy Methods.- Equilibrium and Non-Equilibrium Foundations of Free Energy Computational Methods.- Free-Energy Calculations in Protein Folding by Generahzed-Ensemble Algorithms.- Ab Initio QM/MM and Free Energy Calculations of Enzyme Reactions.- VI Long Range Interactions and Fast Electrostatics Methods.- Treecode Algorithms for Computing Nonbonded Particle Interactions.- A New Reciprocal Space Based Method for Treating Long Range Interactions in Ab Initio and Force-Field Based Calculations for Surfaces, Wires, and Clusters.- Efficient Computational Algorithms for Fast Electrostatics and Molecular Docking.- VII Statistical Approaches to Protein Structures.- Fold Recognition Using the OPLS All-Atom Potential and the Surface Generalized Born Solvent Model.- Identification of Sequence-Specific Tertiary Packing Motifs in Protein Structures using Delaunay Tessellation.- Appendix: Color Plates.
「Nielsen BookData」 より