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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:

Predicting Fragment Binding Poses Using a Combined MCSS MM-GBSA Approach
ACS Journal of Chemical Information and Modeling, December 2010
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, December 2009
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

Published Research Archive:

View Published Research Archive

Electron and Vibrational Spectroscopies Using DFT, Plane Waves and Pseudopotentials: CASTEP Implementation. J. Mol. Struct.: THEOCHEM [Online early access]. Published Online: January, 14, 2010. Milman, V.; Refson, K.; Clark, S.J.; Pickard, C.J.; Yates, J.R.; Gao, S.-P.; Hasnip, P.J.; Probert, M.I.J.; Perlov, A.; Segall, M.D.
High-Throughput Quantum Chemistry and Virtual Screening for Lithium Ion Battery Electrolyte Additives. J. Power Sources. 2010, 195, 1472-1478. Halls, M.D.; Tasaki, K.
Project-Focused Activity and Knowledge Tracker: A Unified Data Analysis, Collaboration, and Workflow Tool for Medicinal Chemistry Project Teams. J. Chem. Inf. Model., 2009 , 49 (12), pp 2639–2649. Brodney, Marian D.; Brosius, Arthur D.; Gregory, Tracy; Heck, Steven D.; Klug-McLeod, Jacquelyn L.; Poss, Christopher S.

Nitrogen Interaction with Hydrogen-Terminated Silicon Surfaces at the Atomic Scale. Nat. Mater. 2009, 8, 825–830. Dai, M.; Wang, Y.; Kwon, J.; Halls, M.D.; Chabal, Y.J.
Virtual High Throughput Screening Confirmed Experimentally: Porous Coordination Polymer Hydration. J. Am. Chem. Soc., 2009, 131, 15834–15842. Low, J.J.; Benin A.I.; Jakubczak, P.; Abrahamian, J.F.; Faheem, S.A.; Willis, R.R.
Exploring Fuel Cell Cathode Materials: A High Throughput Calculation Approach. J. ECS Trans., 2009, 25, 1335-1344. Gavartin, J.; Sarwar, M.; Papageorgopoulos, D.; Gunn, D.; Garcia, S.; Perlov, A.; Krzystala, A.; Ormsby, D.; Thompsett, D.; Goldbeck-Wood, G.; Andersen, A.; French, S.
E-Novo: An Automated Workflow for Efficient Structure-Based Lead Optimization. J. Chem. Inf. Model. 2009, 49, 1797-1809. Pearce, B. C.; Langley, D. R.; Kang, J.; Huang, H.; Kulkarni, A.
CHARMM: The Biomolecular Simulation Program. J. Comput. Chem. 2009, 30, 1545-1614. Brooks, B. R.; Brooks, C. L III.; Mackerell, A. D. Jr.; Nilsson, L.; Petrella, R. J.; Roux, B.; Won, Y.; Archontis, G.; Bartels, C.; Boresch, S.; Caflisch, A.; Caves, L.; Cui, Q.; Dinner, A. R.; Feig, M.; Fischer, S.; Gao, J.; Hodoscek, M.; Im, W.; Kuczera, K.; Lazaridis, T.; Ma, J.; Ovchinnikov, V.; Paci, E.; Pastor, R. W.; Post, C. B.; Pu, J. Z.; Schaefer, M.; Tidor, B.; Venable, R. M.; Woodcock, H. L.; Wu, X.; Yang, W.; York, D. M.; Karplus, M.
Interactive Text Mining with Pipeline Pilot: A Bibliographic Web-Based Tool for PubMed. Infect. Disord. Drug Targets. 2009, 9, 366-374. Vellay, S.G.P.; Miller Latimer, N.E.; Paillard, G.
Improving the Search Performance of Extended Connectivity Fingerprints Through Activity-Oriented Feature Filtering and Application of a Bit-Density-Dependent Similarity Function. ChemMedChem. 2009, 4, 540-548. Hu, Y.; Lounkine, E.; Bajorath, J.
LOOPER: Molecular Mechanics Based Algorithm for Protein Loop Prediction. Prot. Eng. Des. Sel. 2008, 21, 91-100. Spassov, V. Z.; Flook, P. K.; Yan, L.
Changing Paradigms in Drug Discovery: Scientific Business Intelligence and Workflow Solutions. Curr. Comput. Aided Drug Des., 2008, 4, 13-22. Varma-O’Brien, S.; Brown, F. K.; LeBeau, A.; Brown, R. D.
Cheminformatics Analysis and Learning in a Data Pipelining Environment. Mol. Divers. 2006, 10, 283-299. Hassan, M.; Brown, R.D.; Varma-O'Brien, S.; Rogers, D.
Prediction of Biological Targets for Compounds Using Multiple-Category Bayesian Models Trained on Chemogenomics Databases. J. Chem. Inf. Model. 2006, 46, 1124-1133. Nidhi; Glick, M.; Davies, J.W.; Jenkins, J.L.
Finding More Needles in the Haystack: A Simple and Efficient Method for Improving High-Throughput Docking Results. J. Med. Chem. 2004, 47, 2743-2749. Klon, A.E.; Glick, M.; Thoma, M.; Acklin, P.; Davies, J.W.
Classification of Kinase Inhibitors Using a Bayesian Model. J. Med. Chem. 2004, 47, 4463-4470. Xia, X.; Maliski, E.G.; Gallant, P.; Rogers, D.

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