Workshop on Informatics Based Approaches for Circular Dichroism Data

Saturday 6th September 2014


Held at:

Palais de la Musique et des Congrès, Strasbourg Convention Centre  (MAP available)

Place de Bordeaux, 67082 Strasbourg


Workshop Organisers:         Dr. Robert W. Janes
                                                Dr. Lazaros Mavridis


Deadline for submitting Posters is approaching – 31st JULY (Details below)




Workshop Advertising Flyer




Circular Dichroism (CD) is a very important technique used in structural biology for determining protein secondary structure, observing conformational changes brought about by protein:protein or protein:ligand interactions, and for monitoring protein folding. It is regularly employed and widely used for characterization in both academia and industry. With the advent of the enhanced technique of Synchrotron Radiation Circular Dichroism (SRCD) this has extended the wavelength range and therefore the amount of data able to be collected with a concomitant increase in the available information content. It has been realized that there is more than just the secondary structure content of a protein that can be derived from CD, and particularly SRCD, data. This spectroscopic technique is now ripe for informatics based approaches to enrich the amount of protein structural information that can be derived from such spectra as the entire structure makes pivotal contributions to the spectra produced. This workshop is designed to introduce and invite the computational biology world to exploit this area of science thereby enhancing the technique as a result through an increase in information available through the provision of new and novel analysis methods.


Motivation, Goals and Scope of the Workshop

Historically it was proposed very early in the development of CD as a technique that a spectrum could be deconvoluted to provide the secondary structure content of the protein that produced the data. To a first approximation this is reasonably accurate, and many mathematical methods have been derived to gain this information from the spectral data.  However, it is clear that this is only a first approximation as there are often inaccuracies apparent in the results, and it is obvious that more information content about the structures of the proteins is present in the data. We feel that the time is at hand for researchers in computational biology to become more involved in this field of research as there is more structural information available from CD/SRCD spectra This is particularly a timely opportunity as we now have the valuable resource that is the Protein Circular Dichroism Data Bank that contains a growing number of validated spectra of proteins. These can be utilized to develop more sophisticated and in-depth approaches to gaining structural information from CD/SRCD spectra. This workshop offers the opportunity for computational biologists to gain knowledge about the background of CD/SRCD spectroscopy, and of the analysis methods currently used from the experts in this field.

Target Audience

We aim to attract interest from the broader computational biology community by showing that the technique of Circular Dichroism has a lot to offer in regards to gaining yet more information from the data than is currently obtained.  This workshop will provide essential background knowledge on this technique and will show the extent to which protein structural information is related to the CD spectrum obtained and on the various diverse approaches utilised in getting this information.   It is therefore open to all who are interested in broadening and diversifying their computational repertoire towards obtaining as much useful protein structure information as is available from this spectroscopy area of science.


The CIDASE Challenge

At this workshop we will be announcing the establishment of a new assessment competition specifically aimed towards the relationship between Circular Dichroism Spectra and Information Content.  More details of the competition (which will run for a year) will be given in the workshop.


Submitting Abstracts

The workshop will have a poster session held over lunch and one of these may be chosen for an oral presentation at the end of the meeting.  Please Note:  There will be a POSTER PRIZE.  To submit a poster to the meeting we ask that you supply the following information (preferably either as a word document file or pdf):


Title (No more than 100 characters)

Authors (Underline the Presenting Author)

Contact Details (Of the Presenting Author)

Abstract (No more than 200 words)

Poster Details

The dimensions of the poster boards are:

Width:   94 cm      Height:  2.00 m

Poster Abstracts can be sent as attachments to the email address:


Proposed Workshop Programme (ALL SPEAKERS ARE CONFIRMED)


PART I       Data Resources for Circular Dichroism Spectroscopic Analyses

09:10 - 10:00                        B.A. WallaceIntroduction to CD Spectroscopy and Analyses (Birkbeck, UK)

10:00 - 10:30                        L. Whitmore – The PCDDB (Birkbeck, UK)

            Tea/Coffee   10:30 - 11:00

PART II      New Methods of Analysis - I

11:00 - 11:25                        C. Perez-IratxetaK2D2 and K2D3: Two Tools for Protein Secondary Structure Prediction from Circular Dichroism Spectra (Ottawa,Canada)

11:25 - 11:50                        P. BellstedtCAPITO : A user-friendly web server-based analysis and plotting tool for circular dichroism data (Jena, Germany)

            LUNCH & POSTERS         11.50 - 13.30

PART III     New Methods of Analysis - II
13:30 - 13:55                        A. Rodger – Trying to get the most out of your circular (and other) dichroism data (Warwick, UK)

13:55 - 14:20                        J. KardosBeStSel: From secondary structure determination to fold recognition using CD spectroscopy (Budapest, Hungary)

14:20 - 14:45                        L. Cole – Higher order structural (HOS) comparison of pharmaceutical protein drugs using CD spectroscopy.

                                                                  The opportunity and challenges for the adoption of CD as a true industrial tool.  (APP, Leatherhead, UK)

PART IV     First Principles-Based Analyses
14:45 - 15:10                        J. Hirst
First Principles Calculations of Protein Circular Dichroism (Nottingham, UK)

15:10 - 15:35                        K. ThomassonThe Dipole Interaction Model, a Classical Approach to Protein Circular Dichroism (North Dakota, USA)

            Poster Prize 15:35 - 15:40

15:40 - 16:00                        Poster Presentation Talk

            Tea/Coffee   16:00 - 16:30

PART V      The CIDASE Challenge

16:30 - 16:55                        L. Mavridis (Queen Mary, UK)

16:55 - 17:30                        Discussion/Closing Remarks

Workshop Registration

110 Euros    (60 Euros – Students) – Visit this webpage for registration (Look for:  Workshop, tutorial and satellite meeting registration)