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    JCC
    2007
    78views more  JCC 2007»
    Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
    13 years 7 months ago
    Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
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    Pär Söderhjelm, J. W. Krogh, Gunnar Karl...
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    JCC
    2007
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    Accelerating molecular modeling applications with graphics processors
    13 years 7 months ago
    Accelerating molecular modeling applications with graphics processors
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    John E. Stone, James C. Phillips, Peter L. Freddol...
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    JCC
    2007
    56views more  JCC 2007»
    Molecular structures of the two most stable conformers of free glycine
    13 years 7 months ago
    Molecular structures of the two most stable conformers of free glycine
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    Veronika Kasalová, Wesley D. Allen, Henry F...
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    JCC
    2007
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    Self-organizing superimposition algorithm for conformational sampling
    13 years 7 months ago
    Self-organizing superimposition algorithm for conformational sampling
    Download  www.wag.caltech.edu
    Abstract: A novel self-organizing algorithm for conformational sampling is introduced, in which precomputed conformations of rigid fragments are used as templates to enforce the de...
    Fangqiang Zhu, Dimitris K. Agrafiotis
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    JCC
    2007
    63views more  JCC 2007»
    Quantum correction to the pair distribution function
    13 years 7 months ago
    Quantum correction to the pair distribution function
    Download  biophysics.asu.edu
    : We report a numerical technique that allows the quantum effects of zero-point motion to be incorporated into Pair Distribution Functions calculated classically for molecules usin...
    V. A. Levashov, S. J. L. Billinge, M. F. Thorpe
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