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The introduction of dynamic information has changed our perspective on molecular recognition. The processes of ligand association and dissociation, the flexibility of the protein or the role of water, are all critical aspects that are increasingly appreciated. In this workshop I will discuss how this change in perspective provides new insights for structure-based drug design and to what extend these aspects can be investigated in practice.

Molecular dynamics (MD) is a well-established technique, but the drug discovery community has embraced it only recently. Here we will discuss some of the new venues that MD has open, how it has changed our view of protein-ligand complexes but also what are the limits and what MD can and cannot do for you.

This is especially suited to those working in protein-based drug design; computational chemistry; biophysics; structure-based and fragment-based drug design with the following job titles or relevant:

  • Head of biostructure and biophysics
  • Computational chemist
  • Senior scientist
  • Associate director
  • Head of computational bioinformatics

Refresh current skills and build further insight on working with proetin flexibility and solvent interactions with MD simulation 

Workshop LEADER


Xavier Barril

ICREA Research Professor, Barcelona University

Xavier Barril is an ICREA Research Professor at Barcelona University’s School of Pharmacy. His research focuses on the discovery of bioactive molecules exploiting unusual mechanisms of action through a combined use of computational and experimental techniques. In parallel, his group develops new computational tools to tackle such tough targets (e.g. druggability, docking, hot spot characterization) and strives to improve our understanding of molecular events of biological and pharmacological importance (e.g. binding kinetics, allosterism).

Prof. Barril received his Ph.D. from the University of Barcelona in 2001 for theoretical studies on the ligand-receptor molecular recognition process. He then joined the Applications Modelling team at Vernalis (Cambridge, UK), where he was involved in a range of projects, from target identification to preclinical studies. In 2005 he was appointed ICREA Research Professor and joined Barcelona University’s School of Pharmacy. He has co-authored more than 60 scientific publications, including research papers, reviews and book chapters. With a strong focus on translational research, Prof. Barril is co-author of 7 patents and co-founder of Minoryx Therapeutics, a company focusing in the development of new treatments for rare diseases.

Barcelona University

ICREA, Catalan Institution for Research and Advanced Studies, is a foundation supported by the Catalan Government and guided by a Board of Trustees. ICREA was created in response to the need to seek new hiring formulas that would make it possible to compete with other research systems on a similar footing by focusing on hiring only the most talented and extraordinary scientists and academics.
ICREA is an institution without walls. It works hand in hand with Catalan universities and research centres to integrate ICREA research professors in the Catalan research system.
ICREA offers permanent, tenured positions to researchers from all over the world to come and work in Catalonia. Over the years these positions have become a synonym of global academic excellence.
ICREA offers new research positions every year and continues to promote research in Catalonia. Cooperation, international openness and excellence are ICREA’s hallmarks.
ICREA employs 244 researchers in all fields of knowledge, from philosophers to astrophysicists, that perform their research in 50 different host institutions in Catalonia.


Workshop programme

8:30 Registration & Coffee

9:00 Opening remarks and introductions

Xavier Barril

Xavier Barril, ICREA Research Professor, Barcelona University
View Bio

9:10 Kinetics vs thermodynamics: a question of perspective

Xavier Barril

Xavier Barril, ICREA Research Professor, Barcelona University
View Bio

·         Importance of kinetics

·         Association/dissociation pathways

·         Structural factors that affect the kinetic behaviour


9:50 Water molecules and binding hot spots

Xavier Barril

Xavier Barril, ICREA Research Professor, Barcelona University
View Bio

·         The dynamic behavior of solvent molecules

·         Identification of binding hot spots using dynamic information


10:30 Morning Tea

11:00 Practical aspects of MD simulations

Xavier Barril

Xavier Barril, ICREA Research Professor, Barcelona University
View Bio

·         Introduction to MD

·         Real time, simulated time, computing time

·         Examples of reliable MD applications for drug design


12:20 Closing remarks

Xavier Barril

Xavier Barril, ICREA Research Professor, Barcelona University
View Bio

12:30 Close of workshop

Xavier Barril

Xavier Barril, ICREA Research Professor, Barcelona University
View Bio


Holiday Inn Kensington Forum

97 Cromwell Road
London SW7 4DN
United Kingdom

Holiday Inn Kensington Forum

Holiday Inn Kensington Forum is perfectly situated in one of London’s most luxurious and beautiful areas within South Kensington. 

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So whether you in London on business or pleasure, make the Holiday Inn London Kensington Forum your first choice of hotel and book your accommodation for our lowest internet rate guarantee. 



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CPD stands for Continuing Professional Development’. It is essentially a philosophy, which maintains that in order to be effective, learning should be organised and structured. The most common definition is:

‘A commitment to structured skills and knowledge enhancement for Personal or Professional competence’

CPD is a common requirement of individual membership with professional bodies and Institutes. Increasingly, employers also expect their staff to undertake regular CPD activities.

Undertaken over a period of time, CPD ensures that educational qualifications do not become obsolete, and allows for best practice and professional standards to be upheld.

CPD can be undertaken through a variety of learning activities including instructor led training courses, seminars and conferences, e:learning modules or structured reading.


There are approximately 470 institutes in the UK across all industry sectors, with a collective membership of circa 4 million professionals, and they all expect their members to undertake CPD.

For some institutes undertaking CPD is mandatory e.g. accountancy and law, and linked to a licence to practice, for others it’s obligatory. By ensuring that their members undertake CPD, the professional bodies seek to ensure that professional standards, legislative awareness and ethical practices are maintained.

CPD Schemes often run over the period of a year and the institutes generally provide online tools for their members to record and reflect on their CPD activities.


Professional bodies and Institutes CPD schemes are either structured as ‘Input’ or ‘Output’ based.

‘Input’ based schemes list a precise number of CPD hours that individuals must achieve within a given time period. These schemes can also use different ‘currencies’ such as points, merits, units or credits, where an individual must accumulate the number required. These currencies are usually based on time i.e. 1 CPD point = 1 hour of learning.

‘Output’ based schemes are learner centred. They require individuals to set learning goals that align to professional competencies, or personal development objectives. These schemes also list different ways to achieve the learning goals e.g. training courses, seminars or e:learning, which enables an individual to complete their CPD through their preferred mode of learning.

The majority of Input and Output based schemes actively encourage individuals to seek appropriate CPD activities independently.

As a formal provider of CPD certified activities, SAE Media Group can provide an indication of the learning benefit gained and the typical completion. However, it is ultimately the responsibility of the delegate to evaluate their learning, and record it correctly in line with their professional body’s or employers requirements.


Increasingly, international and emerging markets are ‘professionalising’ their workforces and looking to the UK to benchmark educational standards. The undertaking of CPD is now increasingly expected of any individual employed within today’s global marketplace.

CPD Certificates

We can provide a certificate for all our accredited events. To request a CPD certificate for a conference , workshop, master classes you have attended please email events@saemediagroup.com

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