Data intensive analysis of biomolecular simulations

被引：0
|
作者：
Straatsma, T. P. [1 ]
机构：
[1] Pacific NW Natl Lab, Computat Sci & Math Div, Richland, WA 99352 USA
来源：
COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B | 2007年 / 2卷
关键词：
data intensive analysis; molecular simulation;
D O I：
暂无
中图分类号：
TP3 [计算技术、计算机技术];
学科分类号：
0812 ;
摘要：
Biomolecular simulations are resulting in increasingly large molecular time trajectories. This contribution describes a data intensive analytics capability that is designed to effectively use massively parallel computing resources to carry out and visualize large scale molecular dynamics trajectory analyses.
引用
收藏
页码：1379 / 1382
页数：4
相关论文
共 50 条
  • [21] Sampling and Statistics in Biomolecular Simulations
    Sim, Hoon
    Diraviyam, Karthikeyan
    Saxena, Akansha
    Sept, David
    THEORY AND APPLICATIONS IN COMPUTATIONAL CHEMISTRY: THE FIRST DECADE OF THE SECOND MILLENNIUM, 2012, 1456 : 173 - 179
  • [22] Water models for biomolecular simulations
    Onufriev, Alexey V.
    Izadi, Saeed
    WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2018, 8 (02)
  • [23] Classical Electrostatics for Biomolecular Simulations
    Cisneros, G. Andres
    Karttunen, Mikko
    Ren, Pengyu
    Sagui, Celeste
    CHEMICAL REVIEWS, 2014, 114 (01) : 779 - 814
  • [24] Using Open Data to Rapidly Benchmark Biomolecular Simulations: Phospholipid Conformational Dynamics
    Antila, Hanne S.
    Ferreira, Tiago M.
    Ollila, O. H. Samuli
    Miettinen, Markus S.
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021, 61 (02) : 938 - 949
  • [25] System dynamics simulations for data-intensive applications
    Neuwirth, Christian
    ENVIRONMENTAL MODELLING & SOFTWARE, 2017, 96 : 140 - 145
  • [26] BioSimGrid: A distributed database for the storage and analysis of biomolecular computer simulations.
    Essex, JW
    Murdock, SE
    Gledhill, RJ
    Tai, KS
    Ng, MH
    Johnston, S
    Wu, B
    Fangohr, H
    Jeffreys, P
    Cox, S
    Sansom, M
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 229 : U757 - U757
  • [27] Macrostate Identification from Biomolecular Simulations through Time Series Analysis
    Zhou, Weizhuang
    Motakis, Efthimios
    Fuentes, Gloria
    Verma, Chandra S.
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2012, 52 (09) : 2319 - 2324
  • [28] Structures of Biomolecular Complexes from Heterogeneous Data and Bayesian Data Analysis
    Nilges, Michael
    Bouvier, Guillaume
    Batista, Paulo R.
    Spill, Yannick
    BIOPHYSICAL JOURNAL, 2013, 104 (02) : 376A - 376A
  • [29] A guide to the visual analysis and communication of biomolecular structural data
    Graham T. Johnson
    Samuel Hertig
    Nature Reviews Molecular Cell Biology, 2014, 15 : 690 - 698
  • [30] Hodge theory-based biomolecular data analysis
    Ronald Koh Joon Wei
    Junjie Wee
    Valerie Evangelin Laurent
    Kelin Xia
    Scientific Reports, 12
12345