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Computational chemistry
Results: 1931

#	Item
81	DESRES/TRDesmond Performance on a Cluster of Multicore Processors Edmond Chow, 1 Charles A. Rendleman,1 Kevin J. Bowers,1 Ron O. Dror,1 Douglas H. Hughes,1 Justin Gullingsrud,1 Federico D. Sacerdoti,1 and Davi Add to Reading List Source URL: www.deshawresearch.com Language: English - Date: 2010-09-27 16:06:44 Computing Parallel computing Computational chemistry Molecular dynamics Molecular modelling Scientific modeling Benchmark Multi-core processor
82	N◦ Year 2003 Doctor thesis (translated from French) ´ Claude Bernard - Lyon 1, France Add to Reading List Source URL: mjambon.com Language: English Chemistry Nature Chemical bonding Coordination chemistry Proteins Computational chemistry Proteomics Bioinformatics Ligand Suggested Upper Merged Ontology Molecular dynamics Coordination complex
83	1 Documenta Math. Stability of the Relativistic Electron-Positron Field of Atoms in Hartree-Fock Approximation: Add to Reading List Source URL: documenta.sagemath.org Language: English - Date: 2001-12-05 06:18:14 Chemistry Physics Computational chemistry HartreeFock method Quantum chemistry Theoretical chemistry Dirac equation
84	In silico mutagenicity assessment methodologies relating to E&L strategies Glenn J. Myatt () Leadscope, Inc. Add to Reading List Source URL: www.leadscope.com Language: English - Date: 2015-11-13 16:30:47 Chemistry Drug discovery Medical research Computational chemistry Cheminformatics Medicinal chemistry Quantitative structureactivity relationship Mutation Nature Mutagen In silico
85	Journal of the American Chemical Society Supporting Information Experimental and Computational Study of BODIPY Dye-Labeled Cavitand Dynamics Add to Reading List Source URL: www.biochem-caflisch.uzh.ch Language: English - Date: 2014-02-05 06:54:13 Nuclear magnetic resonance Spectroscopy Chemistry Organic reactions Proton Proton nuclear magnetic resonance Deuterated chloroform Nuclear magnetic resonance spectroscopy
86	THE JOURNAL OF CHEMICAL PHYSICS 122, 054112 共2005兲 Targeted Car–Parrinello molecular dynamics: Elucidating double proton transfer in formic acid dimer Phineus R. L. Markwicka) European Molecular Biology Laboratory Add to Reading List Source URL: ftp.theochem.ruhr-uni-bochum.de Language: English - Date: 2006-03-03 05:47:42 Chemistry Physics Nature Computational chemistry Computational physics Mathematical optimization Molecular dynamics Molecular modelling Scientific modeling Generalized coordinates TG Lagrange multiplier
87	Integrated Computational Materials Engineering Lab Heat Results Supporting DOE Targets Grant Thomas, AK Steel Research Prof. David Matlock, Colorado School of Mines Radhakanta Rana, Colorado School of Mines Louis Hector Add to Reading List Source URL: www.a-sp.org Language: English - Date: 2015-05-18 16:58:06 Metallurgy Iron Chemistry Steels Steel Building materials Austenite Martensite Mangalloy High-strength low-alloy steel Annealing Ferrite
88	Design, Synthesis and Biological Evaluation of Novel Inhibitors of Trypanosoma brucei Pteridine Reductase1 Add to Reading List Source URL: comp-phys.univie.ac.at Language: English - Date: 2015-11-20 08:18:28 Chemistry Computational chemistry Nature Parallel computing Molecular modelling Molecular dynamics Graphics hardware Crystal Graphics processing unit Lennard-Jones potential Verlet list Colloid
89	Fluxes describes a cell’s metabolic phenotype Course 2851 Principles of Metabolism Metabolism and endocrinology programme, Karolinska Institutet Add to Reading List Source URL: www.nilssonlab.se Language: English - Date: 2016-03-07 09:22:15 Biology Metabolism Systems biology Chemistry Bioinformatics Systems science Computational biology Flux Biological engineering Metabolite Metabolic engineering Isotopic labeling
90	References for the lectures of Prof. Dr.-Ing. Martin Sommerfeld Abrahamson, J.: Collision rates of small particles in a vigorously turbulent fluid. Chem. Eng. Sci., Vol. 30, Basset, A.B.: On the motion o Add to Reading List Source URL: www.prague-sum.com Language: English - Date: 2014-09-03 12:54:17 Fluid dynamics Physics Aerodynamics Chemistry Chemical engineering Two-phase flow Computational fluid dynamics Turbulence NavierStokes equations Arnold Sommerfeld Reynolds number Multiphase flow

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