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Computational chemistry - Paperback

2011, ISBN: 1156428254

[EAN: 9781156428252], Neubuch, [PU: Jun 2011], SCIENCE / CHEMISTRY GENERAL, This item is printed on demand - Print on Demand Titel. - Source: Wikipedia. Pages: 104. Chapters: Hamiltonian,… More...

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Computational chemistry - Paperback

2011, ISBN: 1156428254

[EAN: 9781156428252], Neubuch, [PU: Jun 2011], SCIENCE / CHEMISTRY GENERAL, This item is printed on demand - Print on Demand Titel. - Source: Wikipedia. Pages: 104. Chapters: Hamiltonian,… More...

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Computational chemistry ab 24.49 EURO Hamiltonian, Molecular orbital, Energy level, Perturbation theory, Molecular dynamics, Spartan, Implicit solvation, Constraint algorithm, List of imp… More...

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Computational chemistry Hamiltonian, Molecular orbital, Energy level, Perturbation theory, Molecular dynamics, Spartan, Implicit solvation, Constraint algorithm, List of important publications in chemistry, Chemometrics, Docking, Hartree-Fock method - new book

2011, ISBN: 1156428254

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Computational Chemistry: Perturbation Theory, Molecular Dynamics, Spartan, Implicit Solvation, Density Functional Theory, Constraint Algorithm

Source: Wikipedia. Pages: 104. Chapters: Hamiltonian, Molecular orbital, Energy level, Perturbation theory, Molecular dynamics, Spartan, Implicit solvation, Constraint algorithm, List of important publications in chemistry, Chemometrics, Docking, Hartree-Fock method, Møller-Plesset perturbation theory, Quantitative structure-activity relationship, Zanamivir, List of software for molecular mechanics modeling, Chemical database, Ab initio quantum chemistry methods, Basis set, Water model, Koopmans' theorem, Ewald summation, Slater-type orbital, Time-dependent density functional theory, Gillespie algorithm, Molecular modelling, Molecule mining, CASP, Scoring functions for docking, Variational method, Spin contamination, Energy minimization, Lennard-Jones potential, Fragment molecular orbital, Accessible surface area, Cheminformatics, Graphical models for protein structure, Cell lists, Post-Hartree-Fock, Local Elevation, Transition path sampling, Slater-Condon rules, Crystal structure prediction, TeraChem, Docking Server, Self-avoiding walk, Molecular modeling on GPU, Diffusion Monte Carlo, Slater determinant, Protein Data Bank, Distributed multipole analysis, Metadynamics, Partial charge, Bond order potential, Monte Carlo method in statistical physics, Chemical table file, Z-matrix, The Unscrambler, Modern valence bond theory, Umbrella sampling, COSMO Solvation Model, Full configuration interaction, Fermi resonance, CSA Trust, OPLS, Global distance test, Polarizable continuum model, Free energy perturbation, Fractional coordinates, Matthews correlation coefficient, Zero differential overlap, Embedded atom model, Drude particle, Sequential structure alignment program, Template Modeling Score, Voronoi deformation density, ONIOM, AM1*, Chelpg, Localized molecular orbitals, Protein-ligand docking, Chemical space, Reaction coordinate, Katchalski-Katzir algorithm, Dynamic Monte Carlo method, Flexible SPC water model, Verlet list, QM/MM, Open shell, Isodesmic reaction, Journal of Chemical Theory and Computation, Buckingham potential, Valence bond codes, Computational chemical methods in solid state physics, COmponent Detection Algorithm, Journal of Chemical Information and Modeling, Help Fight Childhood Cancer, Thermodynamic integration, Computational Chemistry Grid, Chemogenomics, Davidson correction, Centre for Theoretical and Computational Chemistry, MRC, CCP4, Computational Chemistry List, Help Conquer Cancer, Coulomb operator, Center for Computational Chemistry, Intracule, Orbital-free density functional theory, Semiclassical. Excerpt: Molecular dynamics (MD) is computer simulation of physical movements by atoms and molecules. Molecular dynamics simulation is frequently used in the study of proteins and biomolecules, as well as in materials science. It is tempting, though not entirely accurate, to describe the technique as a "virtual microscope" with high temporal and spatial resolution. Whereas it is possible to take "still snapshots" of crystal structures and probe features of the motion of molecules through NMR, no current experimental technique allows access to all the time scales of motion with atomic resolution. Richard Feynman once said that "If we were to name the most powerful assumption of all, which leads one on and on in an attempt to understand life, it is that all things are made of atoms, and that everything that living things do can be understood in terms of the jigglings and wigglings of atoms." Molecular dynamics lets scien...

Details of the book - Computational Chemistry: Perturbation Theory, Molecular Dynamics, Spartan, Implicit Solvation, Density Functional Theory, Constraint Algorithm


EAN (ISBN-13): 9781156428252
ISBN (ISBN-10): 1156428254
Paperback
Publishing year: 2010
Publisher: LIFE JOURNEY
418 Pages
Weight: 0,608 kg
Language: eng/Englisch

Book in our database since 2010-07-22T05:17:34-04:00 (New York)
Detail page last modified on 2018-02-19T16:18:59-05:00 (New York)
ISBN/EAN: 9781156428252

ISBN - alternate spelling:
1-156-42825-4, 978-1-156-42825-2


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