Session 4: Computational Biophysics
Session Chair
Prof. Rod HUBBARD
UNIVERSITY OF YORK & VERNALIS, Cambridge, United Kingdom
09:00
Structural Stability of Protein-Ligand Complexes: Applications in Virtual Screening (PL08)
Prof. Xavier BARRIL
BARCELONA UNIVERSITY, Barcelona, Spain
Xavier Barril is an ICREA Research Professor at Barcelona University’s School of Pharmacy and co-founder of Minoryx Therapeutics. His research focuses on the discovery of bioactive molecules exploiting unusual mechanisms of action. In parallel, his group develops new computational tools to tackle such tough targets and strives to improve the molecular understanding of pharmacological and biological events. Previously he worked at Vernalis (Cambridge, UK), where he was involved in a range of projects, mainly in the oncology area. 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 8 patents and co-founder of Minoryx Therapeutics, a company dedicated to the development of new treatments for rare diseases.
09:45
Exhibitor Short Presentation: BioSolveIT
A Visual Approximation to On-the-Fly Computational Thermodynamic Profiling
Dr Marcus GASTREICH
BIOSOLVEIT, St. Augustin, Germany
09:55
Diverse Applications of Free Energy Calculations in Drug Discovery (OC06)
Dr David RINALDO
SCHRÖDINGER, Mannheim, Germany
David Rinaldo received a "Diplôme d'Ingénieur" from the "Ecole Nationale Supérieure de Chimie de Montpellier" (France) in 1999. He then started his graduate studies at the "Université Joseph Fourier" in Grenoble (France) under the supervision of Martin Field where he was modelling metalloproteins using QM and MD simulations techniques. He obtained his PhD in 2003 and moved to Colombia University for postdoctoral studies under the supervision of Pr Richard Friesner. There he applied QM/MM techniques to the study of metalloproteins and he developed DFT functional corrections for transition metals. In 2007 he joined Schrodinger where he is currently Senior Applications Scientist. He is supporting Schrodinger's customers in all aspects of CADD.
10:20
10:50
Uncoupling the Structure-Activity Relationships of Beta-2 Adrenergic Receptor Ligands from Membrane Binding (OC07)
Dr Callum DICKSON
NOVARTIS INSTITUTES FOR BIOMEDICAL RESEARCH, Cambridge, United States
I studied Chemical Physics at the University of Edinburgh, during which time I spent a year working in the Pfizer computer-aided drug design group as a trainee (Sandwich UK site, now closed). I then completed a PhD in computational chemistry at Imperial College London, working on the molecular dynamics simulation of lipid membranes and drug-membrane interactions.
I am now a postdoc in the CADD group at Novartis (Cambridge MA, USA site) working on molecular dynamics simulations of membrane proteins and small molecule membrane permeation. I have been a postdoc at Novartis for almost two years.
11:15
Exhibitor Short Presentation: Biodesy
Real-time, Solution-based Measurement of Protein Conformational Change
Dr Tad GEORGE
BIODESY, San Francisco, United States
11:25
Computational Exploration of Protein Dynamics for Ligand Design (PL09)
Prof. Rebecca WADE
HEIDELBERG INSTITUTE FOR THEORETICAL STUDIES AND HEIDELBERG UNIVERSITY, Heidelberg, Germany
Rebecca Wade is Scientific Director at Heidelberg Institute for Theoretical Studies (HITS) where she leads the Molecular and Cellular Modeling group. She also holds a Professorship in “Computational Structural Biology” at the Center for Molecular Biology (ZMBH), Heidelberg University, Germany.
Her research is focused on the development and application of computer-aided methods to model and simulate biomolecular interactions. She is an author of over 200 scientific publications, as well as software programs and web servers that are used world-wide.
Rebecca Wade studied at Oxford University and received her doctorate in molecular biophysics in 1988. She was a group leader at the European Molecular Biology Laboratory (EMBL) in Heidelberg before moving to HITS in 2001.
URL: www.h-its.org/mcm.
12:10
12:55
Session 5: Cellular Biophysics
Session Chair
Prof. Helena DANIELSON
UPPSALA UNIVERSITY, Uppsala, Sweden
14:00
The Life and Death of Cells: Cellular Bioenergetics for Better Phenotype Based Drug Discovery (PL10)
Dr Magnus JANSSON
SYMCEL SVERIGE AB, Spanga, Sweden
Magnus Jansson is the Chief Scientific Officer Symcel Sverige AB. He holds a PhD in biochemistry and protein engineering from The Royal Institute of Technology in Stockholm. He has 25 years of experience from the biotechnology and pharmaceutical development industry working on bio-molecular biophysics and preclinical drug discovery. Magnus has extensive experience from different laboratory disciplines such as gene cloning, recombinant protein production, target discovery research, bioinformatics, assay development, protein structure determination and biophysical characterization. Dr. Jansson joined Symcel in 2009 and is responsible for technology and applications development. Dr. Jansson has a long standing interest in developing and implementing novel technologies to advance biological research.
14:45
Exhibitor Short Presentation: Sierra Sensors
Introducing MASS-2 for High Performance, High Throughput SPR Analysis
Dr Sven MALIK
SIERRA SENSORS, Champs sur Marne, France
14:55
Exhibitor Short Presentation: NovAliX
Balancing Standard and Unique Services for Drug Discovery
Dr Frank MOFFATT
NOVALIX, Illkirch, France
15:05
Insulin Degrading Enzyme: Drug Target Engagement in Hela Cells by Cellular Thermal Shift Assay (OC08)
Mr Adrien HERLEDAN
INSTITUT PASTEUR DE LILLE, Lille, France
Adrien HERLÉDAN completed a master degree in Molecular and Cellular Biology in 2004 in Montpellier and worked 4 years in the protein array domain at the University of Nantes.
He works actually in the research unity U1177 "Drugs and Molecules for Living Systems". The Lab's work is to design and study compounds that modulate selected molecular targets in a desired way to treat infectious and metabolic diseases. He’s engineer in biochemistry on a screening platform for 5 years and his mission spans the whole medicinal chemistry support process: compound library management, assay development, screening to hit generation and the hit-to-lead process.
He conducted a screening campaign in TSA (Thermal Shift Assay) in collaboration with a biopharmaceutical company and developed actually Cellular TSA (CETSA) approaches.
15:30
16:00
Imaging of G-protein Coupled Receptors while Quantifying their Ligand-binding Free Energy Landscape to Mutiple Ligands (PL11)
Prof. Daniel MÜLLER
ETH ZÜRICH, Basel, Switzerland
Daniel Müller holds the Chair of Biophysics at the Department of Biosystems Science and Engineering at the ETH Zürich. The Department is located in Basel where Müller co-directs the Swiss National Competence Center of Research (NCCR) Molecular Systems Engineering (www.nccr-mse.ch). The motivation of the NCCR, which encompasses 28 research groups, is to engineer molecular factories for biotechnological applications and to control cells, tissues and organs. Müller develops bionanotechnological tools and assays to quantify the physical and chemical interactions that define the structure and function relationship of membrane proteins. Beginning from the understanding of these molecular principles he further develops tools to image and observe how receptors form dynamic assemblies in cellular membranes and how this assembly can regulate their functional state. On the cellular and tissue level Müller characterizes how cells control these assemblies depending on their state and vice versa. Finally he applies the tools and know-how to control basic cellular processes such as folding, signaling, transport, mitosis and adhesion.
16:45
20:00