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Molecular dynamics
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91	Development of Large Scale High Performance Applications with a Parallelizing Compiler B. D I MARTIN O 2 , S. BRIG U G LIO 1 , M. CELIN O 3 , G. F OG ACCIA 1 , G. VLAD 1 , V. ROSATO 3 , M. BRISCOLIN I 4 1 Associazione Eu Add to Reading List Source URL: www.afs.enea.it Language: English - Date: 2008-10-20 10:11:15 Compiler optimizations Parallel computing Concurrent programming languages High Performance Fortran Automatic parallelization Loop optimization Fortran Molecular dynamics Array programming
92	APPENDIX 1 List of selected sites in the various part of the world at which QMS is carried out, and prominent scientists. Same order as in Section 3. Add to Reading List Source URL: www.iaqms.org Language: English - Date: 2010-02-28 06:24:47 Computational chemistry Molecular modelling Theoretical chemistry Quantum chemistry Molecular dynamics Henry F. Schaefer III Force field Quantum mechanics Draft:Bernd Michael Rode Bernd Michael Rode
93	APPENDIX 2 List of selected sites at which QMS is carried out and prominent scientists.(EUROPE and AFRICA). Same order as in Section 3. Add to Reading List Source URL: www.iaqms.org Language: English - Date: 2010-02-28 06:25:03 Chemistry Theoretical chemistry Computational chemistry Molecular modelling Quantum chemistry Spartan Molecular dynamics Chemical physics Ab initio quantum chemistry methods Inorganic chemistry TURBOMOLE Molecule
94	Amber 12 Reference Manual 2 Amber 12 Add to Reading List Source URL: ambermd.org Language: English - Date: 2012-08-02 14:14:36 Computational chemistry Molecular modelling Molecular dynamics Force fields AMBER Q Peter Kollman Carlos Simmerling Parallel tempering University of California San Diego
95	247 Eurographics/ ACM SIGGRAPH Symposium on Computer AnimationA. Bargteil and M. van de Panne (Editors) Asynchronous Integration with Phantom Meshes David Harmon† , Qingnan Zhou, and Denis Zorin Add to Reading List Source URL: www.cs.nyu.edu Language: English - Date: 2011-08-14 17:42:47 Computational chemistry Molecular dynamics Numerical analysis Scientific modeling Ordinary differential equations Variational integrator Geometric integrator Numerical methods for ordinary differential equations Integrator Finite element method Lagrangian mechanics Energy drift
96	Article pubs.acs.org/biochemistry Concurrent Cooperativity and Substrate Inhibition in the Epoxidation of Carbamazepine by Cytochrome P450 3A4 Active Site Mutants Inspired by Molecular Dynamics Simulations Add to Reading List Source URL: www.biochem-caflisch.uzh.ch Language: English - Date: 2015-03-23 07:09:37 Enzyme kinetics Catalysis Metabolism Biomolecules CYP3A4 Cytochrome P450 Cooperativity Enzyme CBZ Hill equation Substrate Omeprazole
97	Equipartition and the Calculation of Temperature in Biomolecular Simulations Add to Reading List Source URL: www.deshawresearch.com Language: English - Date: 2010-09-27 16:06:45 Molecular dynamics Computational chemistry State functions Energy drift Thermodynamics Computational physics Equipartition theorem Verlet integration Temperature Hamiltonian mechanics T Periodic boundary conditions
98	Electron accommodation dynamics in the DNA base thymine Sarah B. King, Anne B. Stephansen, Yuki Yokoi, Margaret A. Yandell, Alice Kunin, Toshiyuki Takayanagi, and Daniel M. Neumark Citation: The Journal of Chemical Physi Add to Reading List Source URL: bromine.cchem.berkeley.edu Language: English - Date: 2015-07-20 17:30:23 Atomic physics Nucleobases Chemical properties Molecular physics Nuclear physics Electronvolt Ionizing radiation Electron Nuclear fusion Uracil X-ray photoelectron spectroscopy Thymine
99	Eur. Phys. J. Special Topics 224, 2409–) © EDP Sciences, Springer-Verlag 2015 DOI: epjst/e2015THE EUROPEAN PHYSICAL JOURNAL Add to Reading List Source URL: comp-phys.univie.ac.at Language: English - Date: 2015-09-23 02:32:54 Computational chemistry Monte Carlo methods Theoretical chemistry Molecular dynamics Stochastic simulation Transition path sampling Thermodynamic integration Reaction coordinate Dynamical system Importance sampling TPS Phase space
100	9th AIMS CONFERENCE – ABSTRACTS 24 Special Session 5: Hybrid Monte Carlo Elena Akhmatskaya, Basque Center for Applied Mathematics, Spain Add to Reading List Source URL: www.aimsciences.org Language: English - Date: 2012-06-23 07:34:50 Monte Carlo methods Molecular modelling Computational chemistry Markov chain Monte Carlo Molecular dynamics Hybrid Monte Carlo Stochastic Monte Carlo molecular modeling Modeling of polymer crystals

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