Japanese Korean

Home
Solutions
Learn about our solutions:
In your Area of Science:

Biosciences

Chemistry

Materials

In your Industry:

Academic

Aerospace

Automotive

Biotechnology

Chemicals

Consumer Packaged Goods

Electronics

Energy

Government

Pharmaceutical

For your Scientific Need:

Workflow & Automation

Enterprise Lab Management

Modeling & Simulation

Data Management & Informatics

External Collaboration Management
Accelrys Social Networks

Stay informed with the scientific and engineering research community.
Products
Browse our platform & products:
Accelrys Enterprise Platform

Platform Overview

Component Collections

Workflow & Automation

Pipeline Pilot

Modeling & Simulation

Discovery Studio

Materials Studio

Enterprise Lab Management

Process Management and Compliance Suite

Accelrys ELN

Accelrys LIMS

Accelrys Lab Execution System

Accelrys Electronic Batch Records

Accelrys Discoverant

Contur ELN

High Throughput Parallel Lab Automation

Lab Operations Software

Data Management
& Informatics

Informatics Overview

Informatics for Biology

Cheminformatics

Decision Support

Materials Informatics &
Experiment Knowledge Base

Databases
Services
Browse our services:
Solutions Consulting

Contract Research

Training

Customer Support
Accelrys Social Networks

Stay informed with the scientific and engineering research community.
Innovation
Browse our innovations:
Scientific Innovation Lifecycle Management

Consortia & Special Interest Groups

Published Research

Sample Applications

Collaborators
Accelrys Social Networks

Stay informed with the scientific and engineering research community.
Communities
Learn about our
partner program:
Program Overview

Accelrys Partners

Join Our Program

Partner Portal
Accelrys Social Networks

Stay informed with the scientific and engineering research community.
About Accelrys
About Accelrys:
Company Leadership

Recognition

News & PR

Investor Relations

Careers

Events

Contact Us
Accelrys Social Networks

Stay informed with the scientific and engineering research community.

Innovation

Leading the way in the use of technology to meet the
emerging needs of the scientific community and accelerate
the discovery process.

Home >Innovation > Published Research

Innovation

Scientific Innovation Lifecycle Management

Published Research

Consortia & Special Interest Groups

Sample Applications

Academic Collaborator Program

Published Research

Accelrys scientists are continuously conducting cutting-edge research in a vast array of scientific disciplines, from Life Science to Materials Science and everything in-between. Leveraging this expertise, along with our customer and academic collaborations, Accelrys solutions are developed with the deep breadth of science that is unmatched elsewhere.

Highlighted Platinum Published Research:

Atomistic Modeling of Charge Transport across a Carbon Nanotube-Polyethylene Junction
J. Phys. Chem. C 117 (2013) 8020-8027
Johan M. Carlsson
Rapid Discovery of a Novel Series of Abl Kinase Inhibitors by Application of an Integrated Microfluidic Synthesis and Screening Platform
J. Med. Chem. 56 (2013) 3033-3047
Willem P. van Hoorn
pH-Selective Mutagenesis of Protein– Protein Interfaces: in silico Design of Therapeutic Antibodies with Prolonged Half-Life
Proteins 81 (2013) 704-714
Velin Z. Spassov and Lisa Yan
Rapid Hydrogenation of Aromatic Nitro Compounds in Supercritical Carbon Dioxide: Mechanistic Implications via Experimental and Theoretical Investigations
Advanced Synthesis & Catalysis 354 (2012) 2009-2018
Maya Chatterjee, Abhijit Chatterjee, Hajime Kawanami, Takayuki Ishizaka, Toshishige Suzuki, Akira Suzuki
Whole Organism High-Content Screening by Label-Free, Image-Based Bayesian Classification for Parasitic Diseases
PLoS Neglected Tropical Diseases Journal 6 (2012) e1762
Ross A. Paveley, Nuha R. Mansour, Irene Hallyburton, Leo S. Bleicher, Alex E. Benn, Ivana Mikic, Alessandra Guidi, Ian H. Gilbert, Andrew L. Hopkins, Quentin D. Bickle
A novel selective metabotropic glutamate receptor 4 agonist reveals new possibilities for developing subtype selective ligands with therapeutic potential
The FASEB Journal 26 (2012) 1682-1693
Cyril Goudet, Bruno Vilar, Tiphanie Courtiol, Thierry Deltheil, Thomas Bessiron, Isabelle Brabet, Nadia Oueslati, Delphine Rigault, Hugues-Olivier Bertrand, Heather McLean, Hervé Daniel, Marianne Amalric, Francine Acher, and Jean-Philippe Pin
Protein-Ligand-Based Pharmacophores: Generation and Utility Assessment in Computational Ligand Profiling
Journal of Chemical Information and Modeling 52 (2012) 943-955
Jamel Meslamani, Jiabo Li, Jon Sutter, Adrian Stevens, Hugues-Olivier Bertrand , and Didier Rognan
On The Difference in Cycling Behaviors of Lithium-Ion Battery
Electrochimica Acta 56 (2011) 10424-10435
Ken Tasaki, Alexander Goldberg, Martin Winter
Predicting Fragment Binding Poses Using a Combined MCSS MM-GBSA Approach
ACS Journal of Chemical Information and Modeling 51 (2011) 1092-1105
Hugues-Olivier Bertrand, Roderick E. Hubbard, Muhammad K. Haider

Electron and Vibrational Spectroscopies Using DFT, Plane Waves and Pseudopotentials: CASTEP Implementation
Elsevier Journal of Molecular Structure: THEOCHEM 954 (2010) 22-35
V. Milman a, K. Refson b, S.J. Clark c, C.J. Pickard d, J.R. Yates e, S.-P. Gao f, P.J. Hasnip g, M.I.J. Probert g, A. Perlov a, M.D. Segall h

An Analysis of the Predictivity of ADME QSAR Models Over Time
Sarah L. Rodgers, Andrew M. Davis, Nick P. Tomkinson and Han van de Waterbeemd

A critical pocket close to the glutamate binding site of mGlu receptors opens new possibilities for agonist design
Francine C. Acher, Chelliah Selvam, Jean-Philippe Pin, Cyril Goudet, and Hugues-Olivier Bertrand

Novel Rhenium Nitrides
Physical Review Letters, August 2010
Alexandra Friedrich, Bjorn Winkler, Lkhamsuren Bayarjargal, Wolfgang Morgenroth, Erick A. Juarez-Arellano, Victor Milman, Keith Refson, Martin Kunz, and Kai Chen