Crystallography & Compchem Hack Weekend 20/21 June

Speaker to be confirmed.

Centre for Molecular Informatics, Dept. of Chemistry.

Saturday 20 June 2015, 09:00-17:00

Interacting with Protein Interactions

"Special Event" Cambridge Cheminformatics Network Meetings

Professor Arthur J Olson, Departmen of Interactive Structure & Computational BIology, The Scripps Research Institute, La Jolla CA.

Pfizer Lecture Theatre Department of Chemistry Lensfield Road Cambridge Cambridgeshire CB2 3RA.

Wednesday 09 July 2014, 16:00-17:00

Synergism between Theory and Experiments in Asymmetric Catalysis: Transition State Modeling for Rationalizations and Catalyst Design

Professor Raghavan B. Sunoj, Department of Chemistry, Indian Institute of Technology, Bombay.

Unilever Lecture Theatre, Department of Chemistry.

Thursday 19 June 2014, 14:15-15:45

"CADD & ENAC - A bad hand at Scrabble..?"

Please note that the date of this seminar has been changed

Dr Peter Hunt, Optibrium Ltd.

Unilever Lecture Theatre, Department of Chemistry.

Tuesday 03 June 2014, 14:15-15:45

Visualization of Chemical Space for Medicinal Chemists

Dr Peter Ertl, Novartis, Basel, Switzerland.

Unilever Lecture Theatre, Department of Chemistry.

Tuesday 06 May 2014, 14:15-15:30

"From fragments to target-selective ligands by reaction-driven de novo design"

Professor Gisbert Schneider. Institute of Pharmaceutical Sciences ETH Zurich.

Pfizer Lecture Theatre, Department of Chemistry.

Monday 28 April 2014, 14:15-15:30

Odorant space: From chemistry to physiology

Dr Michael Schmuker, Neuroinformatics & Theoretical Neuroscience, Freie Universität Berlin.

Unilever Lecture Theatre.

Tuesday 25 March 2014, 14:15-15:45

Protein-Ligand Binding by Free Energy Simulations: Issues, Successes and Failures

Please note the change of date, one week earlier than originally planned

Professor Jonathan Essex, University of Southampton.

Unilever Lecture Theatre.

Tuesday 25 February 2014, 14:15-15:45

Protein-Ligand Binding by Free Energy Simulations: Issues, Successes and Failures

We regret that due to illness this talk has been cancelled

Professor Jonathan Essex, University of Southampton.

Unilever Lecture Theatre.

Tuesday 15 October 2013, 12:00-13:30

"Global Protein Structural Analysis for Drug Discovery"

Dr Krishna Bulusu, from the Institute of Cancer Research (ICR).

Todd Hamied Room, Department of Chemistry.

Tuesday 08 October 2013, 14:15-15:45

On the importance of the COSMO polarization charge density for the quantification of molecular interactions in liquid phases

Prof. Dr. Andreas Klamt, COSMOlogic GmbH & Co. KG.

Unilever Lecture Theatre.

Wednesday 28 August 2013, 15:00-16:30

Approaching protein dynamics in the post-genome era

Professor Modesto Orozco, Dept. Biochemistry & Molecular Biology, University of Barcelona .

Unilever Lecture Theatre.

Tuesday 11 June 2013, 14:15-15:30

"Molecular Dynamics Simulations of the Influenza Virus Envelope: Complex Interplay between Membrane Proteins and Lipid Domains"

Dr Daniel Parton, Sloan Kettering Institute, New York.

Unilever Lecture Theatre.

Wednesday 29 May 2013, 14:15-15:30

Calculations on Tunneling by Carbon Tell Experimentalists Where to Look and What to Look For

Professor Wes Borden, Unversity of Texas.

Unilever Lecture Theatre.

Tuesday 28 May 2013, 14:15-15:30

Why Does Cyclobutane-1,2,3,4-tetraone Have a Triplet Ground State?

A TMI RIG Presentation

Professor Wes Borden, Unversity of Texas.

Pfizer Lecture Theatre, Department of Chemistry.

Wednesday 22 May 2013, 14:15-15:30

"Using computational methods to aid our understanding of ionotropic glutamate receptors at the molecular level"

Dr Phil Biggin, Department of Biochemistry, University of Oxford.

Unilever Lecture Theatre.

Tuesday 21 May 2013, 14:15-15:30

Enzyme dynamics, conformations and catalysis

Professor Adrian Mulholland, Centre for Computational Chemistry, Univeristy of Bristol.

Unilever Lecture Theatre.

Tuesday 30 April 2013, 14:15-15:30

“Data Driven Molecular Design & Discovery”

Dr Scott Lusher, Netherlands eScience Centre.

Unilever Lecture Theatre.

Thursday 21 February 2013, 11:00-12:00

"Thinking (and looking) out of the box - new tricks for molecular simulation and visualization"

Dr Marc Baaden, Institut de Biologie Physico-Chimque, Paris.

Unilever Lecture Theatre.

Tuesday 19 February 2013, 14:15-15:30

"The mechanisms of solute flux through membrane channels from multi-microsecond equilibrium simulations"

Dr Martin Ulmschneider, Dept. of Biological Sciences, Birkbeck College, University of London.

Unilever Lecture Theatre.

Tuesday 30 October 2012, 14:15-15:30

Successes and challenges in the prediction of P450 mediated drug metabolism

Professor Patrik Rydberg, University of Copenhagen, Department of Drug Design and Pharmacology.

Unilever Lecture Theatre.

Tuesday 04 September 2012, 14:00-15:30

"Entropy and order parameters from ensembles generated by computer simulations"

Profressor Klaus Liedl, University of Innsbruck.

Unilever Lecture Theatre.

Wednesday 27 June 2012, 15:15-16:30

"Dynamics of Biomolecules: from the Glass Transition to Drug Design"

A joint Theory/UCC talk as part of the TMI Research Interest Group

Professor Jeremy C Smith, Oak Ridge National Laboratory.

Pfizer Lecture Theatre, Dept. of Chemistry.

Wednesday 20 June 2012, 14:15-15:30

Lessons from Yeast: Drug Uptake and Systems Biology

Dr Paul D Dobson, Department of Chemical & Biological Engineering, University of Sheffield.

Unilever Lecture Theatre.

Tuesday 31 January 2012, 14:00-15:30

"New Developments in Semiempirical MO Theory for Drug and Materials Design"

This Lecture is part of Professor Clark's MGMS Lecture tour

Professor Tim Clark, Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany.

Pfizer Lecture Theatre, Dept. of Chemistry.

Thursday 22 September 2011, 14:00-15:30

Exploring free-energy landscapes

Professor Daan Frenkel FRS, Cambridge University Centre for Computational Chemistry, Department of Chemistry.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Thursday 19 May 2011, 15:30-16:30

The power of coarse-graining in biomolecular simulations

Professor Siewert-Jan Marrink, Groningen Biomolecular Sciences and Biotechnology Institute.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Thursday 19 May 2011, 14:00-15:30

"Manipulating dynamics: Galilean-invariant friction and stochastic thermostats"

Professor Herman Berendsen, Groningen Biomolecular Sciences and Biotechnology Institute.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Wednesday 18 May 2011, 14:00-15:30

"Molecular dynamics beyond molecules: principles for coarse-graining"

Professor Herman Berendsen, Groningen Biomolecular Sciences and Biotechnology Institute.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 17 May 2011, 14:00-15:30

"Bioactivity Mapping of Chemical Space"

Dr Jordi Mestres, IMIM, Barcelona Biomedical Reseach Park.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 08 March 2011, 14:15-15:30

Neurotransmitter transporters: from ligand-based to systems chemical biology approaches

Professor Olivier Taboureau, Center for Biological Sequence Analysis, Technical University of Denmark.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 22 February 2011, 14:15-15:30

Toxicity from Predicting Chemistry - Categories, Read-Across and Integrated Testing Strategies

Professor Mark Cronin, Liverpool John Moores University.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 08 February 2011, 14:15-15:30

"Visualising and Predicting Organic Reactivity"

Dr Scott L Cockroft, Lecturer in Organic Chemistry, University of Edinburgh.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 23 November 2010, 14:15-15:30

“Accurate in-silico predictions can halve costs for experimental ADME Tox studies”

Dr Igor Tetko, Institute for Bioinformatics & Systems Biology, Neuherberg.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 16 November 2010, 14:15-15:15

'“Multi-Scale Methods for the Investigation of Biological Structures and Processes”

Professor Marcus Elstner, Karlsruhe Institute of Technology.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 09 November 2010, 14:15-15:30

Exploring chemico-biological interactions using connectivity mapping

Dr Timothy Gant, MRC Toxicology Unit, University of Leicester.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 26 October 2010, 14:15-15:30

The bacterial outer membrane: capturing the details with molecular dynamics simulations

Dr Syma Khalid, School of Chemistry, University of Southampton.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 19 October 2010, 14:15-15:30

Application of Informatics within Unilever

Dr Ian Stott, Informatics & Maths Leader, Unilever R & D, Port Sunlight.

Todd Hamied Room, Dept. of Chemistry.

Wednesday 13 October 2010, 14:15-15:30

Past, present, and future of semiempirical methods

Dr James J P Stewart, Stewart Computational Chemistry, Colorado Springs, USA.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Thursday 16 September 2010, 14:15-15:30

Challenges in rational computer aided enzyme design

Professor Arieh Warshe, University of Southern California.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Thursday 02 September 2010, 14:15-15:30

In Silico Drug discovery and molecular library focusing

Professor Amiram Goldblum, The Institute of Drug Research, Faculty of Medicine The Hebrew University of Jerusalem.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Wednesday 30 June 2010, 16:00-17:30

"Modelling (skin) lipid bilayers"

Dr Massimo Noro, Unilever Discover, Port Sunlight.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 20 April 2010, 14:15-15:15

"New approaches to virtual screening of molecules and reactions"

Professeur Alexandre Varnek, Faculté de Chimie, Université de Strasbourg,.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Monday 08 March 2010, 12:00-13:30

"Precise Distance Measurements in Complex Biological Systems"

Professor Garland Marshall, Centre for Computational Biology, Washington University.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Friday 05 March 2010, 14:00-15:00

"Chemical Biology and Chemogenomics in Drug Discovery"

Professor Hugo Kubinyi, Weisenheim am Sand.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 02 March 2010, 14:15-15:15

Machine like functions at the molecular level

Prof. Dr. Rainer Herges, Otto-Diels-Institut für Organische Chemie, Universität zu Kiel.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 19 January 2010, 14:15-15:15

"Cheminformatics and Metabolism research and services at the European Bioinformatics Institute"

Dr Christoph Steinbeck Head,Chemoinformatics & Metabolism, EBI.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 24 November 2009, 14:15-15:15

Crawling Across the Web of Chemistry Using ChemSpider

Dr Antony Williams, VP Strategic Development, ChemSpider, RSC, Wake Forest USA.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 17 November 2009, 14:15-15:15

"Adventures with Field Points: virtual screening, scaffold-hopping and beyond"

Dr Caroline Low, Drug Discovery Centre, ICL.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 10 November 2009, 14:15-15:15

We regret that this talk has been cancelled "Structure and function of membrane transporters"

Professor So Iwata, David Blow Chair of Biophysics, Imperial College London.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 03 November 2009, 14:15-15:15

"Calculating selectivities in homogeneous catalysis"

Professor Per-Ola Norrby, Department of Chemistry, University of Gothenburg,.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 13 October 2009, 14:15-15:15

Theoretical and Experimental Studies on Reactions of Organoboranes

Dr Silvina Pellegrinet (Universidad Nacional de Rosario, Argentina).

Room U2 02, Unilever Centre for Molecular Informatics, Department of Chemist.

Friday 24 July 2009, 09:00-10:00

Towards realistic computer modeling of large condensed molecular systems

Dr Maxim Fedorov (Max Planck Institute, Leipzig).

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Wednesday 01 July 2009, 14:15-15:15

Nanofluidics

Professor Nick Quirke, Nano-bio Physics, University College Dublin.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 26 May 2009, 14:15-15:15

Probing the Nature of Asymmetric Hydrogenation of Ketones Catalyzed by Transitional Metal Bifunctional Catalysts

Professor Ming Lei, Beijing University of Chemical Technology.

Todd-Hamied Room, Department of Chemistry.

Tuesday 19 May 2009, 09:30-10:30

“SORD and open access for academics to chemical reaction data”

Dr Dick Wife, SORD.

Room U2 02, Unilever Centre for Molecular Informatics, Department of Chemist.

Wednesday 13 May 2009, 14:15-15:15

“Capturing process: In silico, in laboratorio, and all the messy in-between”

Dr Cameron Neylon, University of Southampton.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 12 May 2009, 14:15-15:15

“Noise and the accurate determination of microbial diversity from pyrosequencing data”

Dr Christopher Quince, University of Glasgow.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Wednesday 06 May 2009, 12:00-13:00

"Sense and Non-Sense in Drug Discovery"

Professor Tudor Oprea, University of New Mexico School of Medicine.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Wednesday 22 April 2009, 14:00-15:00

The Baeyer Villiger Reaction: Ionic or Neutral

Professor Nelaine Mora-Diez, Thompson Rivers University.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Thursday 02 April 2009, 11:00-12:00

Non-covalent interactions: insight into solvation, bio-molecular structure and drug action

Dr James Platts, Dept. of Chemistry, Cardiff University.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 02 December 2008, 14:15-15:15

Infinitesimal Rigidity and Graph Clustering across Time-scales: Coarse-graining biomolecular assemblies from the bottom-up

Dr. Sophia Yaliraki, Dept. of Chemistry, Imperial College London.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 25 November 2008, 14:15-15:15

Molecular flexibility and recognition in proteins and nucleic acids

Dr. Charles Laughton, School of Pharmacy, The University of Nottingham.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 18 November 2008, 14:15-15:15

Predicting Molecular Properties: the Role of Data Visualisation and Feature Selection

Prof. Ian Nabney, Neural Computing Research Group, School of Engineering and Applied Science, Aston University.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 04 November 2008, 14:15-15:15

Protein Structure Bioinformatics as One Tool to Improve Human Health

Prof. Gert Vriend, Nijmegen Centre for Molecular Life Sciences.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 14 October 2008, 14:15-15:15

Representation and predictive modeling of complex biomolecular datasets

Prof. Alexander Tropsha, School of Pharmacy, The University of North Carolina at Chapel Hill.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Friday 26 September 2008, 14:00-15:00

Molecular Informatics for Drug Discovery

Prof. Jacob de Vlieg, Organon.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 10 June 2008, 14:15-15:15

Protein structure bioinformatics as one tool to improve human health

Prof. Gert Vriend, Nijmegen Centre for Molecular Life Sciences.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 03 June 2008, 14:15-15:15

Quantum and classical partition functions of water from computer simulation

Dr. Richard Henchman, School of Chemistry, University of Manchester.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Friday 16 May 2008, 15:00-16:00

Developing Quantum Topological Molecular Similarity (QTMS)

Dr. Paul Popelier, School of Chemistry, University of Manchester.

Wolfson Lecture Theatre, Department of Chemistry.

Tuesday 29 April 2008, 14:15-15:15

Using Ontology to Classify Members of a Protein Family

Dr. Robert Stevens, School of Computer Science, University of Manchester.

Todd-Hamied Room, Department of Chemistry.

Monday 14 April 2008, 14:15-15:15

Translating Chemogenomics into Medicinal Benefit

Prof. Andrew Hopkins, College of Life Sciences, University of Dundee.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 11 March 2008, 14:15-15:15

Protein folding - going in the right direction

Dr. Charlotte Deane, Dept. of Statistics, University of Oxford.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 04 March 2008, 14:15-15:15

Analysis of Antibody Sequence and Structure

Dr. Andrew Martin, Dept. of Biochemistry and Molecular Biology, University College London.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 19 February 2008, 14:15-15:15

QM to QSAR

Prof. Jonathan Hirst, School of Chemistry, University of Nottingham.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 12 February 2008, 14:15-15:15