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Chair	Jonathan Hirst (University of Nottingham)
Location	The Jolly Beach Resort (***+) Bolans Village Antigua and Barbuda Travel, Visas and attractions   Complex   Conference   Restaurant   Room
Date	Wednesday March 18 2009 - Saturday March 21 2009
Synopsis	The conference is designed to span a wide range of computational biology and chemistry at the cutting edge, encompassing the rational design of novel enzymes, drugs, catalysts and materials. We anticipate an exciting meeting, with significant synergistic interests across several application areas of computational de novo design.
Confirmed oral presentations	Schedule    ·    Talk Titles Plenary Andrew Good (Bristol-Myers Squibb)   Andrew Leach (GlaxoSmithKline) Emily Carter (Princeton University)   Jeffrey Skolnick (Georgia Institute of Technology) Richard Catlow (University College London)   Tom Blundell (University of Cambridge) William Jorgensen (Yale University)     Contributing Alexey Nadykto (State University of New York at Albany, ASRC)   Bjoern Windshuegel (University of Hamburg) Elfi Kraka (university of the pacific, department of chemistry)   Evert Jan Meijer (University of Amsterdam) Guillaume Maurin (Universite Montpellier 2)   Heath Turner (The University of Alabama) Jörg Grunenberg (TU Braunschweig)   Kal Ramnarayan (Sapient Discovery, LLC.) Mar Reguero (Universitat Rovira i Virgili)   Olga Obrezanova (BioFocus DPI) Pavel Volynsky (IBCH RAS)   Philippe Baranek (EDF - R&D, Departement MMC) Ray Luo (UC-Irvine)   Roman Efremov (Shemyakin-Ovchinnikov Inst. Bioorganic. Chemistry) Simon Cross (Molecular Discovery Ltd)   Stein Kolboe (University of Oslo, Dept. Chemistry, Norway) Wensheng Bian (Institute of Chemistry, Chinese Academy of Sciences)
Abstract submission	Submit your abstract now or to secure your place at the conference, register now.
	See the 2008 programme
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Fees	Register Standard Student* Payment deadline Standard   $1199 (All-inclusive package) $699 (All-inclusive package) Wednesday February 18 2009   All-inclusive package:   (conference, accommodation, all food, drinks, social events, etc.)
	Multiple attendance discount: 3 or more members from the same lab are eligible for a discount. Please contact us. Multiple conference discount: We can offer you a discount if you wish to attend multiple conferences. Please contact us. RSC Theoretical Chemistry Group member discount: Register at the Super Earlybird rate ($899).
Extras	Adult Children (12-17) (3-11) (0-2)  Deadline Extra nights $160 $95  $50  $0   Wednesday February 18 2009 Accompanying (Standard) $475 $325  $175  $0   Wednesday February 18 2009   Specially-negotiated all-inclusive rates (including all items listed below, excluding the conference)
	Accommodation upgrades The above registration fees provide you with accommodation in a normal (Supersaver) en-suite room. We have negotiated special rates on upgrades to higher room classes. You can purchase room upgrades when you register.   · Upgrade to Standard: $55 per room per night   · Upgrade to Superior: $130 per room per night Details of the accommodation types at the resort can be found on their website.
Flights	Closest major airport V. C. Bird International Airport (ANU), Antigua Scheduled Flights There are regular scheduled flights from New York (daily), Toronto, San Juan (Puerto Rico; multiple times daily) and London (daily). There are also direct flights from Frankfurt (Germany; Condor) and Boston & Miami (USA; American Airlines) and good connections from Paris (Air France) through various Caribbean islands with Caribbean Airlines. Charter Flights There are also many direct charter flights from the US, Canada and Europe. Do a Google search for charter flights Antigua. Current scheduled flight options & costs Departure city / airport code:    Pre-registration closed. Contact us for availability Items included in Computational Chemistry conference 2009 fee ·  Conference ·  Abstract submission ·  ***+ accommodation for 3 nights ·  All group meals (breakfast, lunch, dinner) ·  Unlimited local alcoholic beverages and soft drinks (24 hours) ·  All refreshments & social events ·  Non-motorized watersports ·  and more....

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Computational Chemistry conference 2009 schedule

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Confirmed oral presentations

Alexey Nadykto (State University of New York at Albany, ASRC)
Computational Quantum Chemistry: A New Approach to Atmospheric Nucleation
Andrew Leach (GlaxoSmithKline)
Bjoern Windshuegel (University of Hamburg)
Modulation of Nuclear Receptors - News from the Xenosensor CAR
Elfi Kraka (university of the pacific, department of chemistry)
How Chemistry can Learn from Nature: A CADD Approach to Non-toxic Enediyne Anti-tumor Drugs
Emily Carter (Princeton University)
Design of Robust Protective Coatings for Metal Components Subjected to Extreme Conditions
Evert Jan Meijer (University of Amsterdam)
Proton Transfer in Photoactive Yellow Protein
Guillaume Maurin (Universite Montpellier 2)
ADSORPTION AND DIFFUSION OF GREENHOUSE GASES IN FLEXIBLE METAL ORGANIC FRAMEWORK MATERIALS : MOLECULAR SIMULATIONS COMPARED TO EXPERIMENTS
Heath Turner (The University of Alabama)
Transition Metal Interactions with Boron-Doped Carbon Nanotubes: Energetic, Electronic, and Magnetic Properties
Jeffrey Skolnick (Georgia Institute of Technology)
Jörg Grunenberg (TU Braunschweig)
How strong is it? Compliance constants as bond strength descriptors in chemistry
Kal Ramnarayan (Sapient Discovery, LLC.)
Accelerating Lead Discovery using In-Silico & Fragment Based Screening.
Mar Reguero (Universitat Rovira i Virgili)
The intramolecular charge transfer studied using the CASSCF/CASPT2 method and the use of the QM/MM alternative
Olga Obrezanova (BioFocus DPI)
Automated QSAR Modelling to Guide Drug Design
Pavel Volynsky (IBCH RAS)
PREDICTION OF SPATIAL STRUCTURE OF TRANSMEMBRANE HELICAL DIMERS USING MOLECULAR MODELING TECHNIQUES
Philippe Baranek (EDF - R&D, Departement MMC)
Theoretical approach of the dielectric properties of various oxides
Ray Luo (UC-Irvine)
Continuum Polarizable Force Field within the Poisson-Boltzmann Framework
Richard Catlow (University College London)
Roman Efremov (Shemyakin-Ovchinnikov Inst. Bioorganic. Chemistry)
RATIONAL COMPUTATIONAL DESIGN OF MOLECULES ACTING ON TARGETS IN BIOLOGICAL MEMBRANES
Simon Cross (Molecular Discovery Ltd)
GRID fields: from virtual screening to metabolism prediction
Stein Kolboe (University of Oslo, Dept. Chemistry, Norway)
Alkylbenzenium ions: Elimination of the alkyl group and alkene/benzenium ion p-complex formation.
Tom Blundell (University of Cambridge)
Wensheng Bian (Institute of Chemistry, Chinese Academy of Sciences)
Efficient quantum calculations of acetylene-vinylidene isomerization in full-dimensionality:A scheme with combination of methods
William Jorgensen (Yale University)

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