[ccp4bb] EMBO Workshop, Palermo 5-8 Sep 2022: “When predictions meet experiments: The future of structure determination”.

[caterina alfano]

Dear Colleague



after a long period of distances and isolation, it is a real pleasure to
inform you that we got to organize an *EMBO Workshop in Palermo on 5-8
September 2022: “When predictions meet experiments: The future of structure
determination”.*



>From the link at the bottom, you can find all the details of the event. *The
topic is particularly hot and attracts enormous attention from the
international scientific community. *



The main program consists of *presentations by world-class invited
speakers:* *Ad Bax (NIH), Angela Gronenborn (Uni Pittsburg), Michele
Vendruscolo (Cambridge), Chris Sander (Harvard), Jianyi Yang (Nankai)*,
just to mention a few. But please have a look at
*https://meetings.embo.org/event/22-structure-determination*
 for the *full
list of wonderful speakers.*



Lectures among the *participants' contributions* will be also selected. *Two
poster sessions* will be organized and ample time is scheduled for
*interactions
among the participants in an enjoyable and relaxing atmosphere*.



The *splendid setting of the city of Palermo* will offer further added
value to this unique workshop and networking experience.



*ABSTRACT SUBMISSION DEADLINE: 15 June 2022*

*CHOSEN PARTICIPANTS WILL BE NOTIFIED BY: 1 July 2022*

*REGISTRATION DEADLINE: 15 July 2022*

*PAYMENT DEADLINE: 15 July 202*



Please visit *https://meetings.embo.org/event/22-structure-determination*
 for further
information or email to *embo.palermo2...@gmail.com
*.



We hope to seeing you in Palermo for this EMBO workshop and *please share
the event among your contacts.*



Best Regards



The Organizer Committee



*Caterina Alfano*

*Paolo De Los Rios*

*Duccio Malinverni*

*Annalisa Pastore*



**



*Caterina Alfano, Ph.D.*



Group Leader

Structural Biology and Biophysics Unit

Fondazione Ri.MED

Via Bandiera, 11

90133, Palermo - Italy

Tel:+39 091 604 / +39 091 23893179

Email: calf...@fondazionerimed.com



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[ccp4bb] CCPBioSim Industry Talk

[Sarah Fegan - STFC UKRI]

Dear all,

Our next online Industry Talk will be on Thursday 30 June 2022 at 2pm UK time. 
The speaker is John Liebeschuetz from Astex and the title is "Do proteins ever 
strain drug-like ligands?".

Details and the registration link can be found at 
www.ccpbiosim.ac.uk/astex2022.


Abstract: It is usually accepted that minimising ligand strain is useful if one 
wishes to design potent ligand-efficient drugs. Yet there is not yet full 
consensus how much strain energy can be acceptably accommodated in a drug-like 
ligand. This talk will look at single-point and dynamics-based methods for 
calculating strain energies from protein-ligand complexes and discuss the 
considerable difficulties inherent in generating accurate values.  An 
alternative approach will be presented whereby we compare torsional ligand 
geometries in highly resolved protein-ligand complexes,  with similar 
substructures in the Cambridge Structural Database (1). This study led to the 
conclusion that we may need to reassess the commonly held idea of a single 
principle binding pose.

  1.  The Good, the Bad and the Twisted Revisited: An Analysis of ligand 
geometry in Highly Resolved protein-Ligand X-Ray Structures. J. W.Liebeschuetz, 
J. Med. Chem. 2021, 64, 11, 7533-7543

Best wishes,
Sarah





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