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7 Newest Publications
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Study of the interaction of polymethylmethacrylate fragments with methyl isobutyl ketone and isopropyl alcohol
09-11-2012 | Mohammad Ali Mohammad, Kolattukudy Poulose Santo, Steven K. Dew, and Maria Stepanova, Journal of Vacuum Science & Technology B, 2012
developer components methyl isobutyl ketone (MIBK) and isopropyl alcohol (IPA). For this purpose, the authors conduct molecular dynamics simulations using the Accelrys Materials Studio package. The simulation...
3DBVSMAPPER: a program for automatically generating bond‐valence sum landscapes
19-09-2012 | Matthew Sale, Maxim Avdeev, Journal of Applied Crystallography, 2012
their volume and surface area characteristics. It is implemented in the Perl scripting language embedded in Accelrys Materials Studio and has the capacity to process automatically an unlimited number...
Democratization of computational chemistry and Chem(o)informatics
28-12-2011 | Frank K. Brown, Journal of Computer-Aided Materials Design, 2011
, Accelrys, Inc, 10188, Telesis Court, Suite 100, San Diego, CA 92121, USA Journal Journal of Computer-Aided Molecular Design Online ISSN 1573-4951 Print ISSN 0920-654X ...
Molecular Docking and Pharmacophore Filtering in the Discovery of Dual-Inhibitors for Human Leukotriene A4 Hydrolase and Leukotriene C4 Synthase
24-01-2011 | Sundarapandian Thangapandian; Shalini John; Sugunadevi Sakkiah; Keun Woo Lee, Journal of Chemical Information and Modeling, 2011
pharmacophore models were developed from the known inhibitors of both the targets using Accelrys Discovery Studio 2.5. The hits from the hLTA4H docking were filtered to match the chemical features of both...
Molecular modeling study and synthesis of quinazolinone-arylpiperazine derivatives as α1-adrenoreceptor antagonists
09-12-2010 | Sahar Mahmoud, Abou-Seri , Khaled, Abouzid , Dalal A., Abou El Ella, European Journal of Medicinal Chemistry, 2010
activity with IC50 ranging from 0.2 to 0.4 mM less than prazosin. Furthermore, in the present work, molecular modeling study using Accelrys Discovery Studio 2.1 software was performed by mapping...
Simulaid: A simulation facilitator and analysis program
15-11-2010 | Mezei, Mihaly, Journal of Computational Chemistry, 2010
Comput Chem 1990, 11, 440), Gromos/Gromacs (Hess et al.), InsightII (InsightII. Accelrys Inc.: San Diego, 2005), Grasp (Nicholls et al., Proteins: Struct Funct Genet 1991, 11, 281) .crg, Tripos (Tripos...
Evaluation of pKa Estimation Methods on 211 Druglike Compounds
26-04-2010 | John Manchester; Grant Walkup; Olga Rivin; Zhiping You, Journal of Chemical Information and Modeling, 2010
(Accelrys). Even though the topological method MoKa was noticeably faster than ACD, the accuracy of those two methods and Marvin was statistically indistinguishable, with a root-mean-squared error of about 1...
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