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Computational chemistry
Results: 1931

#	Item
61	Implementation of ICH M7 Recommended (Q)SAR Analyses Naomi Kruhlak, PhD Lidiya Stavitskaya, PhD Chemical Informatics Program Division of Applied Regulatory Science Add to Reading List Source URL: www.leadscope.com Language: English - Date: 2016-03-23 10:16:39 Chemistry Medicinal chemistry Nature Drug discovery Cheminformatics Computational chemistry Quantitative structureactivity relationship Pharmacology
62 $Crystallography / Chemistry / Physics / Condensed matter physics / Lattice points / Diffraction / Fourier analysis / Reciprocal lattice / Bloch wave / Lattice / Brillouin zone / Superlattice$	8 Quantum Cluster Methods Erik Koch Computational Materials Science German Research School for Simulation Sciences Add to Reading List Source URL: www.cond-mat.de Language: English - Date: 2014-09-03 06:19:49 Crystallography Chemistry Physics Condensed matter physics Lattice points Diffraction Fourier analysis Reciprocal lattice Bloch wave Lattice Brillouin zone Superlattice
63	Applications are invited for fully funded scholarships in our collaborators at Kings College, Department of Chemistry. The successful applicant will start in September 2016 in the Rosta group. Project title: Statisticall Add to Reading List Source URL: www.np.phy.cam.ac.uk Language: English Computational chemistry Nature Molecular dynamics Molecular modelling Simulation Biophysics Science Applied mathematics
64	Theory 2.5 Director: Walter Thiel (born 1949) Add to Reading List Source URL: www.kofo.mpg.de Language: English - Date: 2014-11-10 05:49:05 Chemistry Theoretical chemistry Computational chemistry Post-HartreeFock methods Molecular modelling Ab initio quantum chemistry methods Max Planck Institute for Coal Research Semi-empirical quantum chemistry method Coupled cluster Molecular dynamics Quantum chemistry Density functional theory
65	Teaching Chemistry with Wavefunction, IncVon Karman Ave, Suite 370 Irvine, California 92612 Add to Reading List Source URL: www.wavefun.com Language: English - Date: 2016-05-04 15:26:51 Nature Chemistry Computational chemistry Computer graphics Computational science Science Molecular biology Infographics Molecular model Scientific modelling Visualization Molecule
66	Development of Improved Salmonella Mutagenicity QSAR Models Using Structural Fingerprints of Known Toxicophores Lidiya Stavitskaya, Barbara L. Minnier, R. Daniel Benz, Naomi L. Kruhlak FDA Center for Drug Evaluation and Add to Reading List Source URL: www.leadscope.com Language: English - Date: 2016-01-15 17:48:32 Chemistry Machine learning Medical research Bacteria Cheminformatics Medicinal chemistry Computational chemistry Drug discovery Quantitative structureactivity relationship Cross-validation Validation Test set
67	Publication Title Accounts of Chemical Research Website URL http://pubs.acs.org/journals/achre4/index.html Add to Reading List Source URL: www.vivalib.org Language: English - Date: 2012-12-18 10:45:14 Chemistry Computational chemistry Bioconjugate Chemistry Journal of Chemical & Engineering Data Journal of Chemical Theory and Computation ACS Combinatorial Science Biochemistry American Chemical Society ACS Chemical Biology
68	wwPDB Processing Procedures and Policies Document Section A: wwPDB processing procedures Authored by the wwPDB annotation staff January 2014 Version 2.7 Section A: wwPDB Processing Procedures Add to Reading List Source URL: cdn.wwpdb.org Language: English - Date: 2016-07-21 15:06:47 Biological databases Bioinformatics Chemistry Biology Proteomics Protein structure Computational chemistry Protein Data Bank STING UniProt Protein Ligand
69	Flux balance analysis Flux balance analysis (FBA) is a computational method for studying fluxes through metabolic networks at steady state . Here, steady state means that metabolic flux Add to Reading List Source URL: www.nilssonlab.se Language: English - Date: 2016-03-09 05:48:43 Chemistry Biology Biochemistry Metabolism Cellular respiration Metabolic pathways Coenzymes Nucleotides Flux balance analysis Flux Glycolysis Glucose 6-phosphate
70	Using Free Energy Perturbation Calculations to Model the Mutation of LeuTAa and mDAT Residues that Bind TCAs Add to Reading List Source URL: www.csb.pitt.edu Language: English - Date: 2013-11-27 16:23:35 Computational chemistry Mathematical physics Chemistry Physics Applied mathematics Free energy perturbation Q Perturbation theory Tricyclic antidepressant Free energy

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