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Computational chemistry
Results: 1931

#	Item
981	EATRIS SMALL MOLECULES Small molecules have been the mainstay of pharmaceutical innovation for much of the 20th century. Developments in the areas of structural biology, computational and synthetic chemistry, Add to Reading List Source URL: www.eatris.eu Language: English - Date: 2014-10-24 02:03:45 Research Pharmacology Epidemiology Biomarkers Medical research Proof of concept Clinical trial Imaging biomarker Medicine Health Evaluation methods
982	ATLA 41, 127–135, [removed]Prioritisation of Polybrominated Diphenyl Ethers (PBDEs) by Using the QSPR-THESAURUS Web Tool Add to Reading List Source URL: www.cadaster.eu Language: English - Date: 2013-06-27 14:14:40 Medicinal chemistry Pharmacology Computational chemistry Quantitative structure–activity relationship Polybrominated diphenyl ethers Partition coefficient Applicability Domain Risk assessment Molecular descriptor Chemistry Science Cheminformatics
983	Volume No: 7, Issue: 9, May 2013, e201305002, http://dx.doi.org[removed]csbj[removed]CSBJ Robustness in experimental design: A study on the reliability of selection approaches Add to Reading List Source URL: cadaster.eu Language: English - Date: 2013-07-15 14:03:05 Data analysis Medicinal chemistry Pharmacology Quantitative structure–activity relationship Organic chemistry Chemical database Feature selection Outlier Optimal design Statistics Cheminformatics Computational chemistry
984	Integration of QSARs with risk assessment CADASTER Work package 4 Tomas Öberg Work package 4 - tasks Add to Reading List Source URL: www.cadaster.eu Language: English - Date: 2012-05-31 11:35:49 Risk management Risk analysis Cheminformatics Computational chemistry Pharmacology Quantitative structure–activity relationship Uncertainty Probability box Probabilistic risk assessment Probability Risk Science
985	1 Technical information on alternative methods Andrew Worth European Commission, Joint Research Centre, Systems Toxicology Unit, Italy CADASTER workshop on the use of QSAR models in REACH, Add to Reading List Source URL: www.cadaster.eu Language: English - Date: 2012-05-31 11:35:42 Medicinal chemistry Chemistry Computational chemistry Quantitative structure–activity relationship IUCLID Applicability Domain Validation Cheminformatics Science Pharmacology
986	Article pubs.acs.org/JPCB Data Driven, Predictive Molecular Dynamics for Nanoscale Flow Simulations under Uncertainty Panagiotis Angelikopoulos,† Costas Papadimitriou,‡ and Petros Koumoutsakos,† Add to Reading List Source URL: cse-lab.ethz.ch Language: English* - Date: 2014-02-11 19:45:20 Bayesian statistics Computational chemistry Molecular dynamics Molecular modelling Bayes factor Uncertainty analysis Calibration Uncertainty quantification Prior probability Statistics Measurement Operations research
987	[removed]%2Fs10570[removed]pdf Add to Reading List Source URL: bioenergycenter.org Language: English - Date: 2013-08-19 14:08:59 Enzymes Molecular dynamics Molecular modelling Strain Cellulase Glucose Hydrogen bond Cellulosic ethanol Cyclohexane conformation Chemistry Stereochemistry Computational chemistry
988	2798 J. Chem. Theory Comput. 2009, 5, 2798–2808 Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer Add to Reading List Source URL: bioenergycenter.org Language: English - Date: 2010-03-03 10:22:16 Molecular modelling Molecular dynamics Intermolecular forces Molecular physics Ewald summation GROMACS Anton Periodic boundary conditions NAMD Chemistry Science Computational chemistry
989	GRC is holding over 190 meetings in[removed]A few upcoming meetings that may be of particular interest to Organic & Biomolecular Chemistry readers are listed below. Volume 6 \| Number 1 \| 2008 Add to Reading List Source URL: www.oakland.edu Language: English - Date: 2012-10-15 14:15:19 Computational chemistry Salve Regina University Academia Biology Microbial population biology Rhode Island Gordon Research Conferences Organic and Biomolecular Chemistry
990	PRISM Seminar Series – Spring[removed]Chandler A. Becker Material Measurement Laboratory National Institute of Standards and Technology Gaithersburg, MD Add to Reading List Source URL: www.purdue.edu Language: English Engineering Science Integrated computational materials engineering National Institute of Standards and Technology Molecular dynamics Force field ICME cyberinfrastructure Chemistry Molecular modelling Materials science

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