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Home >Resource Center > Case Studies > Archive > By Organization

Case Studies - Archive

Case Studies by Organization

Agouron - Computational Chemistry I: Structure-based Drug Design
Agouron - Computational Chemistry II: Mechanism of Calcineurin Serine/Threonine Protein Phosphatase
Agouron - Use of Ludi for Lead Invention
Air Liquide - Complexation of Heavy Metals
Air Liquide - Stability of chlorine-substituted dibenzodioxins and dibenzofurrans
AIST, Japan - Density Functional Theory Study of the Adsorption Site of CO on Pt(111)
Akzo Nobel - Effect of Surface Phosphorus on the Oxidative Dehydrogenation of Ethane to Ethylene
AliX Pharmaceuticals - Accelerated Protein Structure Determination at AliX Pharmaceuticals - an Interview with Dr Denis Zeyer, Head of Structural Biology
AstraZeneca - Combining Targeted Screening and Directed Crystallization Experiments for Polymorphs of Diflunisal
AstraZeneca - Prediction and Informatics – the Way Forward for Drug Development?
Australian Nuclear Science and Technology Organization and The University of Sydney - Radiation Damage in Complex Oxide Materials – Accurate yet Fast Simulations by Fitting Atomistic Potentials
BASF - Additive Design in Paint Formulation
BASF - Mesoscale Modeling of Latex Seed Formation
BASF - Mesoscale Modeling of Reverse Micelles
BASF - Polymer Blend Compatibilizers
Bayreuth University - Scanning Probe Microscopy Combined with Mesoscale Simulations: Block Copolymers Phase Behavior in Thin Films Revealed
BERI, Japan - Structural Classification of CDR-H3 in Antibodies
BHP - Computational Studies of Crosslinked Epoxy Resins
Biogen - Discovery of a Potent, Novel, and Selective Inhibitor with Catalyst
Biovitrum - Cheminformatics at Biovitrum
BNFL - Modeling at BNFL - An Interview with Scott Owens, Research Technologist, BNFL
BP - BP, Modeling, Data, Catalysis, and Me - an Interview with Dr Joseph T. Golab, BP Chemicals
BP Chemicals - The Crystal Structures of Nickel(II) and Cobalt(II) 2,6-Naphthalenedicarboxylate Tetrahydrate
Bristol Myers Squibb - Crystalline Component Identification From Simulated Powder X-Ray Diffraction Patterns
Brookhaven National Laboratory - DeNOx and DeSOx Activity of Rare-earth, Transition-metal and Mixed-metal Oxides: Systematic Design of Better Catalysts Through Orbital-band Interaction Studies
Brookhaven National Laboratory - Understanding the Nitrogen Dioxide Sensing Mechanism of Tin Dioxide Nanoribbons
Brooklynn Polytechnic University - Control of the Crystallization of Amino Acids Using Self-Assembled Monolayers of Rigid Thiols on Gold - a Molecular Modeling Study
CNRS - Virtual Screening as a Tool to Identify Novel Human Type II A Topoisomerase Poisons
Chalmers University of Technology and Gothenburg University, Sweden - Surface Corrosion Studies of Iron-Chromium Stainless Steels
Confirmant - High Throughput Functional Annotation of The Human Proteome
Continental - Modeling at Continental Tire - An Interview with Michael York
Cornell Center for Materials Research - Molecular Dynamics of Polymer Nanocomposites
Corning - Modeling at Corning - An Interview with Jim Dickinson, Glass Research Department, Corning Science and Technology Division
Corning - Simulations of Glass Surfaces: Developing an Understanding of Silane Binding
DiscNgine - Building ‘Mutalia’, a Lead Discovery System, in 60 Days
DKI - Determination of the Mechanical Properties of Amorphous and Semi-crystalline Polymers
Dow Chemical Co, University of Utrecht, Technical University of Munich - Activity of Lanthanum-based Catalysts at The Dow Chemical Company
Dynamics Science Inc., Weapons and Materials Research, Accelrys - Multiscale Modeling Studies of Sulfonated Triblock Copolymers
E2V - Nanotechnology ROI at e2v Technologies - an Interview with Dr Richard Gilbert, Principal Scientist (Biosensors)
Eastmann Kodak - QSPR Calculations of Tg of Electroactive Molecular Glasses
Electricité de France and Imperial College, London - Electron Trapping in Polymer Insulators
Eli Lilly and Company - Formation of Isomorphic Desolvates
Eli Lilly and Company - Crystal Structure Determination from Conventional Powder Diffraction Data: Application to Hydrates, Hydrochloride Salts, and Metastable Polymorphs
EniChem - Designing Metallocene Catalysts for Polymerization Reactions
Festo - Modeling at Festo - An Interview with Dr Ralf Kellner
Foresight Institute - Nanotechnology - the Present and Future - An Interview with Dr K. Eric Drexler, Chairman of The Foresight Institute
Frauenhofer Instuitute - Combined IR/Thermodynamic study of the Adhesion between Maleic Acid and an Aluminium Surface
General Electric-CRD - In Silico Determination of the cohesive properties of the polyether imide Ultem
General Motors - Morphology of Hydrated Perfluronated Ionomer Membranes
Gothenburg University, Sweden and Chalmers University of Technology - Surface Corrosion Studies of Iron-Chromium Stainless Steels
GSK - Tackling Combinatorial Enumeration
GSK - Using GCG SeqLab within a Commercial Bioinformatics Infrastructure
Halliburton - Modeling at Halliburton - An Interview with Jim Weaver, Ph.D., Senior Scientific Advisor, Duncan Technology Center, Halliburton
IBM - Accelrys and IBM Accelerate Virtual Screening at Synt:em
Idaho National Engineering and Environmental Laboratory - Hollow Octahedral Molecules as Products of New Combustion Technologies
Illinois Institute of Technology - Control of the Crystallization of Amino Acids Using Self-Assembled Monolayers of Rigid Thiols on Gold - a Molecular Modeling Study
Imperial College, London, and Electricité de France - Electron Trapping in Polymer Insulators
Innovene - Spectroscopic Simulation from Recent Structural Models of Eumelanin
Innovene - Optical Absorption Spectra of Melanins - a Comparison of Theoretical and Experimental Results
Johnson & Johnson - Fast Lead Identification Protocol (FLIP) for structure based data mining using 3D fingerprints
Johnson & Johnson (Tibotec) - Virtual Screening for Hepatitis C virus NS5b Inhibitors
Johnnson Matthey - Innovation in the Specialty Chemicals Industry
Jouvienal - 3D QSAR Analysis of Mutagenic Heteroatomatic Nitro Compounds
Karo Bio AB - Square Plugs and Round Holes - using Accord Enterprise in a Heterogeneous Software Environment
Karo Bio AB - Database Searching using Structure-Based Pharmacophores that include many Excluded Volumes
Kodak - Crystal Structure Determination of N-(p-Tolyl)-dodecylsulfonamide at Kodak
Kraft Foods - Bonding in Poly(ethylene-oxide)-Water Systems
Lawrence Berkely National Laboratory - Understanding the Nitrogen Dioxide Sensing Mechanism of Tin Dioxide Nanoribbons
Lenzing AG - Atomistic Modeling of the Complex Interactions of Cellulose I & II Polymorphs
Lexmark International - Dispersant-Pigment Interaction Energy Calculations to Predict Ink Jet Dispersion Stability
Lockheed Martin - Optical Absorption in Nonlinear Chromophore-Polymer Materials
Lubrizol - QSAR optimization of engine lubricants at Lubrizol
Lubrizol - Statistical Innovation at The Lubrizol Corporation - an Interview with Dr Douglas Barr, Technology Manager, Engine Oils, The Lubrizol Corporation
Merck - Morphology & Breakage of Crystals: Scale-up Manufacturing during Wet Milling of API
Monsanto - The Genetic Function Approximation Experimental Design (GFAXD) Method
Motorola - Simulation of Carbon Nanotubes with DMol³
Motorola - Effect of Adsorbates on Field Emission from Carbon Nanotubes
Motorola - Atomistic Modeling of Chemical Vapor Deposition (CVD): Silicon Oxynitride
NASA - Metal-Nanotube Interactions - Binding Energies and Wetting Properties
NASA - Application of Carbon Nanotubes as Electromechanical Sensors
National Starch - Molecular Modeling Studies of Polymeric Transdermal Adhesives: Structure and Transport Mechanisms
NCI - Spectral Assignment - Applications & Techniques in NMR Research
Nijmegen University - Crystal Structure Prediction of Small Organic Molecules - a Blind Test
Nijmegen University - Crystal Structure Prediction of Small Organic Molecules - a Second Blind Test
NIST - Bonding in Poly(ethylene-oxide)-Water Systems
Oak Ridge National Laboratory - Hydrogen and the Structure of Gamma Alumina
Paul Scherrer Institute, Switzerland - A New Solvation Model for Polymers and Surfaces – Accurate Prediction of the Thermodynamic Properties of Mixtures
Peptide - Peptides as Informants in the Design of Novel Vaccines and Drugs
Pfizer - Simple, Efficient Computational Tools to Facilitate Drug Discovery
Pharmacopeia - Indexing & Searching One of the World's Largest Compound Databases
Phoenix Innovations - Investigation of New Polymer Electrolytes
PPG - Modeling at PPG Industries - An Interview with Michael Makowski, Scientific Computing Group
Queen Mary College - Formation of Clay-Polymer Nanocomposites by in situ Intercalative Polymerization - A Density Functional Theory Study
Queens University Belfast - A Density Functional Theory Study of the Effect of Alloying on the Surface Reactivity of Catalysts
Rhodia - A Molecular Modeling Study of Binary Blend Compatibility of Polyamide6 and Poly(vinyl acetate) With Different Degrees of Hydrolysis: An Atomistic and Mesoscopic Approach
Rice University, Houston - Understanding the Properties of Carbon and Boron-nitride Nanotubes
Rohm and Haas - Designing Diverse and Focused Combinatorial Libraries of Synthetic Polymers
RSP Amino Acid Analogs - Combinatorial Library Design with Property Profiling of Amino Acids Analogs
Sandia National Laboratory - Effect of Surface Phosphorus on the Oxidative Dehydrogenation of Ethane to Ethylene
Sanofi-Synthelabo - Near-molecular Resolution for Drug Formulation Studies
Sanofi-Synthelabo - Modeling at Sanofi-Synthelabo - An Interview with David England, Physical Chemistry R&D Projects Manager
Sasol - Modeling at Sasol - An Interview with Dr Petrie Steynberg, Chief Scientist, Research and Development, Sasol Technology (Pty) Ltd.
Schering AG - Modeling of the Estrogen-Receptor Ligand Binding Domain
Searle - The Crystal Structures of Nickel(II) and Cobalt(II) 2,6-Naphthalenedicarboxylate Tetrahydrate
ST Microelectronics - Carbon Nanotube Growth Studies at ST Microelectronics
StatOil - Modeling Reaction Pathways of Catalytic Ethene Polymerization
Syntem - Accelrys and IBM Accelerate Virtual Screening at Synt:em
Synthia - Estimating Properties of Candidate Polyimids for Use as the Insulating Dielectric Base of High-Performance Computer Chips
Syracuse University, NY - Solid-State Modeling of the Terahertz Spectrum of the Explosive HMX
Taiho Pharmaceutical - Crystal Structure Solution of a Metastable Polymorph from Powder X-Ray Diffraction Data
Tamkang University - A Density Functional Theory Study of the Effect of Alloying on the Surface Reactivity of Catalysts
Tibotec J&J - Virtual Screening for Hepatitis C virus NS5b Inhibitors
Transform Pharmaceuticals - Crystal Morphology Tools used in the Fight Against Malaria
Travis Chemicals - A QSAR Analysis of Oil Field Corrosion Inhibitors
Trega Biosciences - Diverse Software Tools Enhance Combinatorial Chemistry R&D
Trinity College Dublin - Towards Smaller, Faster Electronic Devices at the SFI Nanoscience Laboratory and the University of North Carolina
Ube Industries - Computational Chemistry at UBE Industries
Unilever - Copolymer Phase Separation
Unilever - Dynamics of Surface-Confined Droplets
Unilever - Mesoscale Modeling of Oil/Water/Surfactant Systems
Universitat de Barcelona - Crystal structure determination from conventional X-ray powder diffraction data of polycrystalline materials
Universite de Paris-Sud - Formation of Clay-Polymer Nanocomposites by in situ Intercalative Polymerization - A Density Functional Theory Study
Universitie de Provence, Universite Montpellier, Royal Institution of Great Britain - Adsorption Mechanism of Carbon Dioxide in Zeolites
University of Bolton, University of Exeter, University of Malta - Modeling Entrapment and Release Structures - an Auxetic Polymeric Honeycomb Host-Guest System
University of Bradford - Molecular Modeling Of The Crystal Cleavage Of Drugs And Pharmaceutical Excipients
University of California - The Catalytic Domain of HIV-1 Integrase
University of California, Irvine - Optical Absorption Spectra of Melanins - a Comparison of Theoretical and Experimental Results
University of Cambridge - A Density Functional Theory Study of the Effect of Alloying on the Surface Reactivity of Catalysts
University of Cambridge - Manipulation of Carbon Nanotubes using Nitrogen Impurities
University of Cambridge - Density Functional Theory Invetsigations of 17O Magnetic Resonance in Glutamic Acid Polymorphs
University of Cambridge, UK, Universite´ Claude Bernard
Lyon, France, Curtin University of Technology, Australia, Tyndall National Institute, Ireland, Hutchison/MRC Research
Centre, Cambridge, UK, University of Southampton, UK, Fraunhofer Institut fur Werkstoffmechanik, Germany - Protein Kinase Inhibitor Studies – an ab initio Quantum Mechanical Computational Approach Linearly-Scalable to Thousands of Atoms
University of Groningen - Reactive Blending
University of Groningen - Influence of Process Conditions on Phase Separation
University of Groningen - Morphology Formation in Specific Polymer Surfactant Solutions
University of Helsinki - Towards an Atomistic Understanding of PEO Based Fuel Cells
University of Innsbruck - Virtual 3D Database Screening using Chemical Function Based Pharmacophore Hypotheses
University of Malaya - A study of arginine repressor protein using Accelrys' Insight II
University of Manchester - Combining Targeted Screening and Directed Crystallization Experiments for Polymorphs of Diflunisal
University of Modena and Regio Emilia - Oxygen Manipulation of the Structural and Optoelectronic Properties of Silicon Nanodots
University of North Carolina - Towards Smaller, Faster Electronic Devices at the SFI Nanoscience Laboratory and the University of North Carolina
University of North Carolina - QSAR Modeling of Sandalwood Odor
University of Salford - Crystal structure determination from conventional X-ray powder diffraction data of polycrystalline materials
University of San Antonio - Spectroscopic Simulation from Recent Structural Models of Eumelanin
University of San Antonio - Optical Absorption Spectra of Melanins - a Comparison of Theoretical and Experimental Results
University of Texas - Maya Paint Secrets Revealed
University of Vienna - QSAR Modeling of Sandalwood Odor
University of Vienna - Validation of Polymer-Plasticizer Model Systems for Controlled Drug Release
Universte Pierre et Marie Curie - Density Functional Theory Investigations of 17O Magnetic Resonance in Glutamic Acid Polymorphs
University of Tuebingen - Validation of Polymer-Plasticizer Model Systems for Controlled Drug Release
Vanderbilt University - Hydrogen and the Structure of Gamma Alumina
Wacker Chemie - Prediction of Liquid Crystalline Behavior for Cyclic Siloxanes Containing Mesogenic Side Chains
Wayne State University - Polymer Solution Rheology
Weizmann Institute - Crystal Morphology Tools used in the Fight Against Malaria
Worcester Polytechnic Institute, MA - Removing Organic Contaminants from Drinking Water- Understanding Zeolite Water Adsorption
Wright-Patterson Air Force Base - Understanding the Properties of Carbon and Boron-nitride Nanotubes
Zeneca - Potential Polymorphs of Aspirin
Zeneca - Predicting the Polymorphs of Primidone and Progesterone

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