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Programme and Presentations

CCP-SAS 2015
EPN-CAMPUS
26, 27 and 28 May 2015

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Description

 

CCP-SAS: Atomistic Modeling for Small-Angle Scattering

 

                Molecular simulation is an important technique to analyze and interpret molecular phenomena across many disciplines.  Small-angle scattering (SAS) utilizing either X-ray or neutron sources is a valuable method to characterize shape, interactions, and properties of many soft-matter systems.  Modeling of SAS data is typically done using analytical functions and/or dummy-ball (DB) models.  While these methods are simple, they have proven to be quite robust and have allowed for a tremendous expansion of SAS studies to a wide variety of systems.  Atomistic modeling can be used to interpret SAS data and inherently provides structural and physical knowledge that are unavailable using analytical or DB models.  In additional, atomistic models can allow the use of experimental and computational constraints on the SAS data.

               The goal of this three day introductory course is to using modern simulation methods and software tools to predict and analyze small-angle scattering data of soft-matter systems, focussing particularly on biological systems.  Participants will be familiarized with SASSIE, a software framework designed to facility the use of atomistic modeling to interpret scattering data.  SASSIE-web, a product of the CCP-SAS consortium, will be the primary tool used during the course and will be freely available to the community after the course.

               The course will involve a mixture of lectures and examples with student lessons.  Examples will involve various protein, DNA, and their complexes. The emphasis will be on structure building, ensemble molecular simulation, calculation of scattering profiles and comparison to experimental data.

 


Programme

 

 

The tutorial will take place in the Science Building Seminar Room (036), from 9 am to 5 pm, including a break from 10:30 to 11:00.

 

26th: Introduction to molecular modeling using force-fields and SASSIE

27th: Intermediate SASSIE and student projects.

28th: Advanced SASSIE and student projects.

               Students are encouraged to contact the course organizers (ccpsas2015@ill.eu) in advance to discuss their systems as a portion of the course will involve helping students set-up and model their project.  While a few laptops will be provided, students are encouraged to bring their own laptop to carry out assignments.

 

 

 

 

This course is supported by ILL (college 8, Soft Matter Science and Support group) and ESRF (Molecular Crystallography group and Soft Condensed Matter group), as well as the CCP-SAS Grant.