ExTASY: A python-based Extensible Toolkit for Advanced Sampling and Analysis in Biomolecular Simulation

Ardita Shkurti; Charles Laughton; Ramon Goni; Iain Bethune; Elena Breitmoser; Shantenu Jha; Cecilia Clementi; Benedict Leimkuhler; Panos Parpas; Mauro Maggioni

ExTASY: A python-based Extensible Toolkit for Advanced Sampling and Analysis in Biomolecular Simulation

Ardita Shkurti, Charles Laughton, Ramon Goni, Iain Bethune, Elena Breitmoser, Shantenu Jha, Cecilia Clementi, Benedict Leimkuhler, Panos Parpas, Mauro Maggioni

Research output: Contribution to conference › Poster › peer-review

Abstract / Description of output

In this poster we will discuss a python-based toolkit for advanced sampling and analysis in biomolecular simulation providing details on the python scientific libraries used to implement it. We will also show examples of the enhanced sampling provided by one of the workflows of the framework compared to conventional molecular dynamics techniques, for a variety of biomolecular simulation use-cases.

Original language	English
Publication status	Published - Aug 2015
Event	EuroSciPy 2015 - Cambridge, United Kingdom Duration: 28 Aug 2015 → 29 Aug 2015

Conference

Conference	EuroSciPy 2015
Country/Territory	United Kingdom
City	Cambridge
Period	28/08/15 → 29/08/15

Access to Document

http://www2.epcc.ed.ac.uk/~ibethune/files/EuroScipy2015.pdf

S12-CHE: ExSTASY Extensible Tools for Advanced Sampling and analYsis
Bethune, I.
EPSRC
1/07/13 → 30/09/16
Project: Research

Cite this

Shkurti, A., Laughton, C., Goni, R., Bethune, I., Breitmoser, E., Jha, S., Clementi, C., Leimkuhler, B., Parpas, P., & Maggioni, M. (2015). ExTASY: A python-based Extensible Toolkit for Advanced Sampling and Analysis in Biomolecular Simulation. Poster session presented at EuroSciPy 2015, Cambridge, United Kingdom. http://www2.epcc.ed.ac.uk/~ibethune/files/EuroScipy2015.pdf

@conference{d0408211be93474694772bf9cb7271a1,

title = "ExTASY: A python-based Extensible Toolkit for Advanced Sampling and Analysis in Biomolecular Simulation",

abstract = "In this poster we will discuss a python-based toolkit for advanced sampling and analysis in biomolecular simulation providing details on the python scientific libraries used to implement it. We will also show examples of the enhanced sampling provided by one of the workflows of the framework compared to conventional molecular dynamics techniques, for a variety of biomolecular simulation use-cases.",

author = "Ardita Shkurti and Charles Laughton and Ramon Goni and Iain Bethune and Elena Breitmoser and Shantenu Jha and Cecilia Clementi and Benedict Leimkuhler and Panos Parpas and Mauro Maggioni",

year = "2015",

month = aug,

language = "English",

note = "EuroSciPy 2015 ; Conference date: 28-08-2015 Through 29-08-2015",

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TY - CONF

T1 - ExTASY: A python-based Extensible Toolkit for Advanced Sampling and Analysis in Biomolecular Simulation

AU - Shkurti, Ardita

AU - Laughton, Charles

AU - Goni, Ramon

AU - Bethune, Iain

AU - Breitmoser, Elena

AU - Jha, Shantenu

AU - Clementi, Cecilia

AU - Leimkuhler, Benedict

AU - Parpas, Panos

AU - Maggioni, Mauro

PY - 2015/8

Y1 - 2015/8

N2 - In this poster we will discuss a python-based toolkit for advanced sampling and analysis in biomolecular simulation providing details on the python scientific libraries used to implement it. We will also show examples of the enhanced sampling provided by one of the workflows of the framework compared to conventional molecular dynamics techniques, for a variety of biomolecular simulation use-cases.

AB - In this poster we will discuss a python-based toolkit for advanced sampling and analysis in biomolecular simulation providing details on the python scientific libraries used to implement it. We will also show examples of the enhanced sampling provided by one of the workflows of the framework compared to conventional molecular dynamics techniques, for a variety of biomolecular simulation use-cases.

M3 - Poster

T2 - EuroSciPy 2015

Y2 - 28 August 2015 through 29 August 2015

ER -

ExTASY: A python-based Extensible Toolkit for Advanced Sampling and Analysis in Biomolecular Simulation

Abstract / Description of output

Conference

Access to Document

Fingerprint

Projects

S12-CHE: ExSTASY Extensible Tools for Advanced Sampling and analYsis

Cite this