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Multi-disciplinary integration and optimisation in science and engineering

ESTECO S.p.A. & Goldbeck Consulting

Monday, 2 April 2012 from 10:00 to 16:00 (BST)

Multi-disciplinary integration and optimisation in...

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Student ticket Ended Free  
UCL staff & Post docs ticket Ended Free  
Non UCL ticket Ended Free  

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Event Details

An interdisciplinary workshop bringing together scientists and engineers to discuss methods and applications for the design of chemicals, materials and processes satisfying multiple objectives.

The event is hosted by University College London in conjunction with ESTECO and Goldbeck Consulting.

 Monday, 2 April 2012, from 10:00 AM to 3:30 PM (GMT)

University College London - Ramsay Lecture Theatre, Christopher Ingold Building, UCL, 20 Gordon St, WC1H 0AJ London.



10:00 : Registration and Coffee

10:30 : Welcome ( Prof. Jawwad Darr, UCL )

10:45 :Introduction to multi-disciplinary integration and multi-objective optimisation (Danilo Di Stefano, Esteco) 

11:15 : Multi-objective design of drug-like molecules (Prof Val Gillet, University of Sheffield) 

11:45 : Automatic evolution of mutants for biocatalysis design (Dr Valerio Ferrario, University of Trieste)

12:15 : Structure prediction and optimisation in solid state material (Prof Richard Catlow, UCL)

12:45 : Lunch and demos of modeFRONTIER software

13:45 : Knowledge Transfer (Prof. Jawwad Darr, UCL)

14:00:   Integration and multi-objective optimisation in materials modeling (Dr Gerhard Goldbeck, Goldbeck Consulting Ltd and Dr Pluton Pullumbi, L'Air Liquide)

14:30 : Design of experiment and data analysis with modeFrontier (David Moseley, EnginSoft UK)

15:00 : Discussion

15:30 : Close

Who should attend

 Scientists and Engineers in chemicals, materials, pharmaceuticals and biocatalysis research.

Researchers with an interest in modeling and scientific informatics.


Why should I attend?

Find out how different disciplines approach optimisation.

Learn how to arrive quickly at solutions that meet a range of objectives.

Learn about Design of Experiment and Data Analysis methods for modeling.

Find out how you can benefit from methods widely used in engineering design.

Look “outside the box”: meet with scientists from different disciplines.


What is Multi-disciplinary Integration and Optimisation?

Multi-disciplinary integration and optimisation has been developed in engineering as an approach solve design problems incorporating a number of disciplines. As defined by Prof. Carlo Poloni, it  is "the art of finding the best compromise".

Multi-disciplinary integration and optimisation aims to incorporate all relevant phenomena and disciplines simultaneously. The optimum of the simultaneous problem is superior to that found by optimizing each discipline sequentially, since it takes the interactions between the disciplines into account.

Click here to find out more

What's included?

  • Presentations covering optimisation applications in different disciplines
  • Software demonstrations
  • Opportunities for networking
  • Refreshments & lunch
  • Attendance is free of charge.


Abstracts and speaker bios

Introduction to multi-disciplinary integration and multi-objective optimisation

Danilo Di Stefano, Esteco

Multidisciplinary and multiobjective optimization (MDO) deals with the optimal design, under conflicting goals,  of systems employed in several engineering and industrial fields. Nowadays, use of MDO is growing in automotive and aeronautical industries, due to strong technological competition and to efficient techniques available for several practical applications. MDO is also becoming  an option for pharmaceutical and composite materials industries. Furthermore, the increase of computer speed and storage allows large scale systems to be optimized. Scientific challenges of MDO are concerned with the development of efficient numerical techniques and with IT skills required for the coupling of software coming from different disciplines. In addition, the quality of the optimal result depends on the efficiency of the simulation and modelling process. Collecting contributions from several disciplines, the robustness of the final result is also a key. Presentation will review the basics of MDO and will highlight the solutions modeFRONTIER platform can give to engineers and scientists. 

Danilo Di Stefano graduated in Chemistry at University of Padova. He has a Master degree in Bioinformatics at University of Bologna. He works at Esteco on scientific business development for Life & Materials sciences applications. Previously, he worked as soft computing expert in public research institutions and private companies.

Multi-objective design of drug-like molecules

Val Gillet, University of Sheffield

The process of developing a new drug is long and complex and involves the optimization of many different criteria. For example, to be effective as a drug, a molecule must be able to bind to the desired biological target; it should have the desired physicochemical properties to enable it to reach the site of action within the body; and it should not show any unwanted side-effects. De novo design refers to the use of computational techniques to design novel, previously unknown molecules. The vast number of drug-like molecules that could possibly exist is such that this problem is well suited to the use of volutionary optimization techniques. Several approaches to de novo design have been developed in which an evolutionary algorithm operates directly on two- or three-dimensional graph representations of molecules. The evolutionary operators typically involve applying structural transformations to the molecules such as the addition or substitution of an atom or fragment. While such approaches are able to explore new regions of chemical space, it is often the case that the resulting molecules are synthetically intractable. We have developed an evolutionary approach to de novo design in which the structural transformations that can be applied to molecules are based on known reactions that have been extracted from the literature. The method has been encoded into a workflow which allows the easy interchange of multiple design objectives.

Val Gillet is Professor of Chemoinformatics at The University of Sheffield. Her research interests include applications of evolutionary algorithms to problems in chemoinformatics including de novo design, library design, structure-activity relationships and pharmacophore elucidation. She has authored over 90 research papers and has collaborated extensively with industry. She serves on the Editorial Advisory Board of Journal of Chemical Information and Modeling and regularly reviews manuscripts for this and related journals including Journal of Medicinal Chemistry. She is co-author of the textbook An Introduction to Chemoinformatics and organiser of the Sheffield triennial conference in Chemoinformatics and the annual short course to industry A Practical Introduction to Chemoinformatics, both of which attract delegates from around the globe.

Automatic evolution of mutants for biocatalysis design

Valerio Ferrario, Lorena Knapic, Marco Foscato, Cynthia Ebert, Lucia Gardossi
Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste

Enzymes are increasingly used to perform a range of chemical reactions. These catalysts from nature are sustainable, selective, efficient and offer a variety of benefits such as environmentally friendly manufacturing processes, reduced use of solvents, lower energy requirement, high atom efficiency and reduced cost. However, natural biocatalysts are often not optimally suited for industrial applications. To boost the use of enzymes in industrial processes, it is important to expand the range of reactions catalyzed by enzymes and to improve their properties for industrial applications. Therefore in the last years a lot of efforts have been made for developing techniques and strategies for conferring new properties to enzymes, thus making them more suitable for applications at industrial scale.
The development of an automated approach for generation of virtual mutants and virtual screening for amidase will be presented. This approach would like to be complementary and integrates a theoretical approach by designing a framework embracing different computational methods, such as docking and molecular dynamics methods and QSAR optimization strategies. A computational infrastructure is used for integrating all the software employed for the different steps of the mutant design, modeling and scoring, within an optimization environment able to learn the correlation between mutations and their efficiency, thus accelerating the evolution of the system. The framework  relies on the software “modeFRONTIER”  that  organizes  a flexible and versatile work-flow.The evolution usually starts from a population of randomly generated mutants. Each generated mutant is evaluated. Particularly effort was put on the mutagenesis possibilities (hotspots) and in the selection of the scoring function which is the key factor for a correct evaluation and evolution of enzymes.
This work is part of the EU-FP7  “IRENE“ project and  it has received funding from the European Community's Seventh Framework Programme under the  FP7-KBBE-2008-2B grant agreement n° 227279

Valerio Ferrario is currently a Research Associate at University of Trieste, in the laboratory of computational and applied biocatalysis headed by Professor Lucia Gardossi. His work deals with computational methods for in-silico enzyme evolution and it is part of the FP7 project IRENE (In-silico Rational Engineering of Novel Enzymes). He got his degree in pharmaceutical biotechnology at the University of Milan, Italy in 2005, under the supervision of Professor Francesco Molinari, working on application of microbial cell in organic solvents for biocatalytic transformations. He worked from 2007 to 2010 in the group of Professor Lucia Gardossi on the development of computational methods for describing the conformational behaviour of lipases in different media. That work was part of his PhD thesis that was defended on April 2010. Previously he was a research fellow sponsored by Industriale Chimica s.r.l. Saronno, Italy, from 2005 to 2007, working on biocatalytic selective reduction and hydroxylation of steroids, and an ERASMUS research fellow at the University of Groningen, The Netherlands, from June to September 2008 under the supervision of Professor Siewert-Jan Marrink on coarse grained molecular dynamic simulation of enzymes.


Structure Prediction in Solid State Chemistry

Richard Catlow, Chemistry Department, University College London.

Computer modelling techniques have been widely and effectively used in modelling and increasingly in predicting the structure of complex solids. This lecture will review the current state-of-art in the field by describing the main techniques employed and their applications to a range of material including microporous catalysts, complex oxides and molecular crystals. We will also place the role of structure modelling in the broader context of modelling in materials chemistry. Ref: S. M. Woodley & R. Catlow, Nature Materials 7, 937 (2008).

Professor Richard Catlow has worked for over thirty years in the field of computational and experimental studies of complex inorganic materials.  His group has pioneered a wide range of applications of computational techniques in solid state chemistry to systems and problems including microporous and oxide catalysts, ionic conductors, electronic ceramics and silicate minerals.  This applications programme has been supported by technique and code development, including recent work on embedded cluster methodologies for application to the study of catalytic reactions.  The computational work has been firmly linked with experimental studies, using both neutron scattering and synchrotron radiation techniques, where the Royal Institute group has also made notable contributions to development as well as application studies.  Professor Catlow's research has led to over 800 publications, and in 2004 he was elected to Fellowship of the Royal Society for 'pioneering the development and application of computer modeling in solid state and materials chemistry. He is currently Dean of the Mathematical and Physical Sciences Faculty at University College London.


Integration and multi-objective optimisation in materials modelling

Gerhard Goldbeck, Goldbeck Consulting Ltd and Dr Pluton Pullumbi, L'Air Liquide

The advance of technology has brought engineering from the macro- down to the nano-scale. At the same time bottom-up multiscale simulations have matured to an extent a wide range of properties can now routinely be determined with good accuracy, and even new materials proposed before they are made in the lab. The question is how these developments and efforts can be combined to maximum effect. The landmark report on Integrated Computational Materials Engineering (2008) called for the integration of computational materials science tools into a holistic system that can accelerate materials development and transform the engineering design optimization process. This presentation discusses various approaches to integration, from multiscale to workflow based, and provides application examples of integration and optimisation in materials and process modelling. 

Gerhard Goldbeck is an experienced materials modelling and software business development professional.  Currently Gerhard is Director of Goldbeck Consulting Ltd, a company formed in 2011 to provide materials modelling project management and business development for science and engineering software. Previously, Gerhard was Product Marketing Director at Accelrys where he was in charge of industry leading materials modelling software. During his tenure at Accelrys he set up the Nanotechnology Consortium, a global, industry-funded initiative that developed new multiscale modelling tools. Previous roles include Assistant Director of Research in the Department of Materials Science and Metallurgy at Cambridge University (1996-2000), Senior Scientist at Molecular Simulations Ltd, and Research Associate in Polymer Physics at Bristol University. Gerhard received his PhD in Physics from Bristol University, and Diplom in Physics from RWTH Aachen.


Design of experiment and data analysis with modeFrontier

David Moseley, EnginSoft UK

The paper will look in a practical way at the reasons why Design-of-Experiment and Response Surfaces (metamodels) are useful in practical engineering contexts. The modeFRONTIER tool will be used to illustrate how the most important variables in a problem may be identified, and the construction of Response Surface models briefly discussed.

David Moseley. After graduating in Theoretical Physics, Mr Moseley taught for ten years before joining the staff of the Transport Research Laboratory to work on numerical methods in the simulation of vehicle impacts and occupant safety. Since then he has worked for automotive manufacturers and safety component suppliers developing vehicle crash structures and occupant restraint systems. The large numbers of load cases dealt with in such activities naturally led to an early engagement with design-of-experiment methods and optimisation, and the use of a number of custom and proprietary software tools. David wrote an occupant safety analysis toolset for Jaguar Land Rover that was the recipient of a Henry Ford Award, and has done similar work on the application of optimisation tools to chassis design, roadside furniture and pedestrian safety research. Three years ago David joined EnginSoft as Technical Director of the UK office, supporting a variety of client sectors from alternative energy generation to aerospace and automotive through project work and technical training with the modeFRONTIER software.”


Do you have questions about Multi-disciplinary integration and optimisation in science and engineering? Contact ESTECO S.p.A. & Goldbeck Consulting
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When & Where

University College London
Ramsay Lecture Theatre, Christopher Ingold Building
20 Gordon St
WC1H 0AJ London
United Kingdom

Monday, 2 April 2012 from 10:00 to 16:00 (BST)

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ESTECO S.p.A. & Goldbeck Consulting

ESTECO is a strategic supplier of integration, simulation and optimization technology as well as consulting services to engineers and researchers in the automotive, aerospace, manufacturing, pharmaceutical, petrochemical and life science industry. We are one of the front runners in multi-disciplinary and multi-objective design optimization technology, offering a world-class product: modeFRONTIER.

Goldbeck Consulting connects science, engineering and business in materials modeling.  We facilitate collaborations across different sectors, provide commercialisation, marketing and business development strategies,  and guidance for R&D projects.

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