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Computational chemistry
Results: 1931

#	Item
291	Conversion of Biomass to Fuels and Chemicals – A Theoretical Study of the Dehydration of Fructose to HMF • First-principles catalytic studies usually done in vacuum • Solvent dynamics too important to neglect: fric Add to Reading List Source URL: www.efrc.udel.edu Language: English - Date: 2013-11-05 12:37:04 Nutrition Sweeteners Hydride Solvation Catalysis Implicit solvation Chemistry Computational chemistry Fructose
292	Landrum Journal of Cheminformatics 2013, 5(Suppl 1):O4 http://www.jcheminf.com/content/5/S1/O4 ORAL PRESENTATION Open Access Add to Reading List Source URL: www.jcheminf.com Language: English Computational chemistry Drug discovery Bibliographic databases Biological databases Chemistry Central PubMed Central Science Cheminformatics Chemistry
293	TITLE Studying Molecular Interaction Via Enhanced Molecular Dynamics Simulations: A Novel Collective Variable And The Md-Dock Algorithm INVENTORS Walter Rocchia Add to Reading List Source URL: www.iit.it Language: English - Date: 2015-02-04 04:04:11 Istituto Italiano di Tecnologia Dynamics Science Computational chemistry Molecular modelling Molecular dynamics
294	Microsoft Word - naclo2015handbook.doc Add to Reading List Source URL: www.nacloweb.org Language: English - Date: 2014-09-27 11:06:05 Sodium hypochlorite Columbia University Chemistry Linguistics North American Computational Linguistics Olympiad
295	Architectural constraints to attain 1 Exaflop/s for three scientific application classes Abhinav Bhatele, Pritish Jetley, Hormozd Gahvari, Lukasz Wesolowski, William D. Gropp, Laxmikant V. Kal´e Department of Computer S Add to Reading List Source URL: charm.cs.illinois.edu Language: English - Date: 2011-05-01 22:30:33 Molecular dynamics Computational physics Computational chemistry Parallel computing Gravitation Multi-core processor Particle Cell Barnes–Hut simulation Computer architecture Computing IBM
296	Article pubs.acs.org/JPCB Experimental and Computational Evidence of Metal‑O2 Activation and Rate-Limiting Proton-Coupled Electron Transfer in a Copper Amine Oxidase Add to Reading List Source URL: pages.jh.edu Language: English - Date: 2013-02-13 19:57:07 Catalysis Chemical kinetics Hydrogen peroxide Radical O2 Superoxide Enzyme kinetics Enzyme Transition state theory Chemistry Free radicals Biomolecules
297	Score Tuning Approaches in eHiTS Orr Ravitz, Aniko Simon, Zsolt Zsoldos SimBioSys Inc. Common problems of the docking field:  Add to Reading List Source URL: www.simbiosys.com Language: English - Date: 2010-03-26 11:35:48 Bioinformatics Coordination chemistry Protein structure Computational chemistry Docking Simbiosys Stacking Root-mean-square deviation Multiprotein complex Chemistry Science Chemical bonding
298	FRAUNHOFER INSTI TUTE FOR I NTEGRATED SYSTEMS AND DEVICE TECHNOLOGY IISB General Description Dr.LiTHO is a comprehensive simulation environment for photolithography developed at Fraunhofer IISB. Its main focus is on de Add to Reading List Source URL: www.iisb.fraunhofer.de Language: English - Date: 2015-06-08 13:42:32 Photolithography Semiconductor device fabrication Photoresist Resist Interference lithography Fraunhofer Society Ultraviolet Simulation Computational lithography Materials science Microtechnology Chemistry
299	Overview of Weighted Ensemble Simulation: Path-sampling, Steady States, Equilibrium Daniel M. Zuckerman, University of Pittsburgh 1 Introduction to Weighted Ensemble Simluation: The very basics Add to Reading List Source URL: chong.chem.pitt.edu Language: English - Date: 2013-06-04 13:59:26 Science Physics Statistical mechanics Molecular dynamics Molecular modelling Dynamical system Steady state Non-equilibrium thermodynamics Simulation Chemistry Systems theory Computational chemistry
300	Microsoft Word - Keystone_2006_Fine_BioInterpreter_Abstract.doc Add to Reading List Source URL: www.biopredict.com Language: English - Date: 2006-11-28 17:37:10 Molecular modelling Bioinformatics Protein structure Drug discovery Computational chemistry Docking DOCK Ligand Chemistry Biology Science

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