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Sensitivity Analysis in Biomolecular Simulation

San Diego, California 92122, Department of Chemistry, Princeton University, Princeton, New Jersey 08544 [Pg.281]

Reviews in Computational Chemistry, Volume 12 Kenny B. Lipkowitz and Donald B. Boyd, Editors Wiley-VCH, John Wiley and Sons, Inc., New York, 1998 [Pg.281]

As mentioned earlier, an efficient means of probing the sensitivity of the properties of a model biomolecular system is to calculate the derivatives of the properties of the system with respect to the model parameters. (Model parameters are not limited to force field parameters consider, e.g., nonbonded cutoffs for electrostatic interactions.) Because these derivatives probe the responses of [Pg.282]

The interactions among the atoms of a biomolecular system are usually modeled by approximate potential energy functions such as the one shown in Eq. [Pg.283]

To identify tbe model parameters that are most significant in affecting biomolecular properties, one needs to calculate many sensitivity coefficients relating these properties to the parameters. For any property characterized by the variable O, whose ensemble-averaged value is O, the derivative of O with respect to a parameter can be shown to be  [Pg.284]


Chung F. Wong, Tom Thacher, and Herschel Rabitz, Sensitivity Analysis in Biomolecular Simulation. [Pg.445]

Wong CF, Thacher T, Rabitz H. 1998. Sensitivity analysis in biomolecular simulation. In Reviews in Computational Chemistry, ed. KB Lipkowitz, DB Boyd, pp. 281-326. New York Wiley-VCH... [Pg.43]


See other pages where Sensitivity Analysis in Biomolecular Simulation is mentioned: [Pg.281]    [Pg.282]    [Pg.284]    [Pg.286]    [Pg.288]    [Pg.290]    [Pg.292]    [Pg.294]    [Pg.296]    [Pg.298]    [Pg.300]    [Pg.304]    [Pg.306]    [Pg.308]    [Pg.310]    [Pg.312]    [Pg.314]    [Pg.316]    [Pg.320]    [Pg.322]    [Pg.326]    [Pg.496]    [Pg.139]    [Pg.246]   


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Biomolecular

Biomolecular simulations

In simulations

Sensitivity analysis

Simulations analysis

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