Published Research

BIOVIA 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, BIOVIA solutions are developed with the deep breadth of science that is unmatched elsewhere. A large amount of BIOVIA publications can be found on Google Scholar, while the most influential papers are listed below.

Highlighted Published Research:

• Solvation Free Energy of Regular and Azeotropic Molecular Mixtures
  J. Phys. Chem. B 121 (2017) 1675-1683
  Reinier L. C. Akkermans
• A pH-dependent computational approach to the effect of mutations on protein stability
  Journal of Computational Chemistry 37 (2016) 2573-2587
  Velin Z. Spassov and Lisa Yan
• The ELF Honest Data Broker: informatics enabling public–private collaboration in a precompetitive arena
  Drug Discovery Today 21 (2016) 97-102
  Guillaume Paillard and Andrei Caracoti
• Allosteric Modulation of Metabotropic Glutamate Receptors by Chloride Ions
  FASEB Journal 29 (2015) 4174-4188
  Hugues-Olivier Bertrand
• Photocatalytic activity of ZnO/GaP1−xNx for water splitting
  Journal of Materials Chemistry A 3 (2015) 18083-18089
  Abhijit Chatterjee
• Further Search for Hydroxyl Nests in Acid Dealuminated Zeolite Y
  J. Phys. Chem. C 119 (2015) 8619–8625
  Jian-Jie Liang
• Predicting Drug Substance Autoxidation
  Pharm. Res. 32 (2015) 300-310
  Marc Meunier
• Molecular Determinants of Agonist Selectivity in Glutamate-Gated Chloride Channels Which Likely Explain the Agonist Selectivity of the Vertebrate Glycine and GABA_A-ρ Receptors
  PLOS One 9 (2014) e108458
  Thomas Blarre, Hugues-Olivier Bertrand
• Automated antibody structure prediction using BIOVIA tools: Results and best practices
  Proteins: Structure, Function, and Bioinformatics 82 (2014) 1583-1598
  Marc Fasnacht, Ken Butenhof, Anne Goupil-Lamy, Francisco Hernandez-Guzman, Hongwei Huang and Lisa Yan
• Amino-Acid Adsorption in MFI-Type Zeolites Enabled by the pH-Dependent Ability to Displace Water
  J. Phys. Chem. C 117 (2013) 18927-18935
  Felix Hanke, Piotr Rozyczko, Victor Milman
• Electrodynamic response and stability of molecular crystals
  Phys. Rev. B 87 (2013) 060104 (R)
  Jian-Jie Liang
• QSAR workbench: automating QSAR modeling to drive compound design
  J. Comp.-Aided Mol. Des. 27 (2013) 321-336
  Richard Cox, Noj Malcolm
• 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
  Abhijit Chatterjee
• Whole Organism High-Content Screening by Label-Free, Image-Based Bayesian Classification for Parasitic Diseases
  PLoS Neglected Tropical Diseases Journal 6 (2012) e1762
  Leo S. Bleicher, Alex E. Benn, Ivana Mikic
• 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
  Hugues-Olivier Bertrand
• Protein-Ligand-Based Pharmacophores: Generation and Utility Assessment in Computational Ligand Profiling
  Journal of Chemical Information and Modeling 52 (2012) 943-955
  Jiabo Li, Jon Sutter, Adrian Stevens, Hugues-Olivier Bertrand
• On The Difference in Cycling Behaviors of Lithium-Ion Battery
  Electrochimica Acta 56 (2011) 10424-10435
  Alexander Goldberg
• 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

• 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. Perlov

• An Analysis of the Predictivity of ADME QSAR Models Over Time
  Molecular Informatics 30 (2011) 256-266
  Sarah L. Rodgers

• A critical pocket close to the glutamate binding site of mGlu receptors opens new possibilities for agonist design
  Neuropharmacology 60 (2011) 102-107
  Hugues-Olivier Bertrand

• Novel Rhenium Nitrides
  Physical Review Letters 105 (2010) 085504
  Victor Milman

Published Research Archive: