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Centre for Molecular Science Informatics

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Seminar series of the Centre for Molecular Science Informatics, are usually held on Tuesday afternoons at 2.15pm, in the Unilever Lecture Theatre (Dept. of Chemistry) but will sometimes vary dependent on our Speakers itineraries.

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If you have a question about this list, please contact: Susan Begg; dh473. If you have a question about a specific talk, click on that talk to find its organiser.

0 upcoming talks and 75 talks in the archive.

Interacting with Protein Interactions

"Special Event" Cambridge Cheminformatics Network Meetings

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

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

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

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

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

HouseUnilever Lecture Theatre, Department of Chemistry.

ClockThursday 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

UserDr Peter Hunt, Optibrium Ltd.

HouseUnilever Lecture Theatre, Department of Chemistry.

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

Visualization of Chemical Space for Medicinal Chemists

UserDr Peter Ertl, Novartis, Basel, Switzerland.

HouseUnilever Lecture Theatre, Department of Chemistry.

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

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

UserProfessor Gisbert Schneider. Institute of Pharmaceutical Sciences ETH Zurich.

HousePfizer Lecture Theatre, Department of Chemistry.

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

Odorant space: From chemistry to physiology

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

HouseUnilever Lecture Theatre.

ClockTuesday 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

UserProfessor Jonathan Essex, University of Southampton.

HouseUnilever Lecture Theatre.

ClockTuesday 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

UserProfessor Jonathan Essex, University of Southampton.

HouseUnilever Lecture Theatre.

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

"Global Protein Structural Analysis for Drug Discovery"

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

HouseTodd Hamied Room, Department of Chemistry.

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

Approaching protein dynamics in the post-genome era

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

HouseUnilever Lecture Theatre.

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

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

UserProfessor Wes Borden, Unversity of Texas.

HouseUnilever Lecture Theatre.

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

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

A TMI RIG Presentation

UserProfessor Wes Borden, Unversity of Texas.

HousePfizer Lecture Theatre, Department of Chemistry.

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

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

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

HouseUnilever Lecture Theatre.

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

Enzyme dynamics, conformations and catalysis

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

HouseUnilever Lecture Theatre.

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

“Data Driven Molecular Design & Discovery”

UserDr Scott Lusher, Netherlands eScience Centre.

HouseUnilever Lecture Theatre.

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

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

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

HouseUnilever Lecture Theatre.

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

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

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

HouseUnilever Lecture Theatre.

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

Successes and challenges in the prediction of P450 mediated drug metabolism

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

HouseUnilever Lecture Theatre.

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

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

UserProfressor Klaus Liedl, University of Innsbruck.

HouseUnilever Lecture Theatre.

ClockWednesday 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

UserProfessor Jeremy C Smith, Oak Ridge National Laboratory.

HousePfizer Lecture Theatre, Dept. of Chemistry.

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

Lessons from Yeast: Drug Uptake and Systems Biology

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

HouseUnilever Lecture Theatre.

ClockTuesday 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

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

HousePfizer Lecture Theatre, Dept. of Chemistry.

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

Exploring free-energy landscapes

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

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

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

The power of coarse-graining in biomolecular simulations

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

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

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

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

UserProfessor Herman Berendsen, Groningen Biomolecular Sciences and Biotechnology Institute.

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

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

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

UserProfessor Herman Berendsen, Groningen Biomolecular Sciences and Biotechnology Institute.

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

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

"Bioactivity Mapping of Chemical Space"

UserDr Jordi Mestres, IMIM, Barcelona Biomedical Reseach Park.

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

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

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

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

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

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

"Visualising and Predicting Organic Reactivity"

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

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

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

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

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

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

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

Exploring chemico-biological interactions using connectivity mapping

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

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

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

Application of Informatics within Unilever

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

HouseTodd Hamied Room, Dept. of Chemistry.

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

Past, present, and future of semiempirical methods

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

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

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

Challenges in rational computer aided enzyme design

UserProfessor Arieh Warshe, University of Southern California.

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

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

In Silico Drug discovery and molecular library focusing

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

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

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

"Modelling (skin) lipid bilayers"

UserDr Massimo Noro, Unilever Discover, Port Sunlight.

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

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

"New approaches to virtual screening of molecules and reactions"

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

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

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

"Precise Distance Measurements in Complex Biological Systems"

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

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

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

Machine like functions at the molecular level

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

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

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

Crawling Across the Web of Chemistry Using ChemSpider

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

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

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

"Calculating selectivities in homogeneous catalysis"

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

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

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

Theoretical and Experimental Studies on Reactions of Organoboranes

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

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

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

Nanofluidics

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

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

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

"Sense and Non-Sense in Drug Discovery"

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

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

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

The Baeyer Villiger Reaction: Ionic or Neutral

UserProfessor Nelaine Mora-Diez, Thompson Rivers University.

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

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

Molecular flexibility and recognition in proteins and nucleic acids

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

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

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

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

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

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

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

Representation and predictive modeling of complex biomolecular datasets

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

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

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

Developing Quantum Topological Molecular Similarity (QTMS)

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

HouseWolfson Lecture Theatre, Department of Chemistry.

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

Using Ontology to Classify Members of a Protein Family

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

HouseTodd-Hamied Room, Department of Chemistry.

ClockMonday 14 April 2008, 14:15-15:15

Translating Chemogenomics into Medicinal Benefit

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

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

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

Protein folding - going in the right direction

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

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

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

Analysis of Antibody Sequence and Structure

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

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

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

QM to QSAR

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

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

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

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