Molecular Dynamics Simulations for Shave-Off Profiling
نویسندگان
چکیده
منابع مشابه
Algorithms for Molecular Dynamics Simulations
ix List of Publications . . . . . . . . . . . . . . . . . . . . . . . . . . . . xi Related Publications . . . . . . . . . . . . . . . . . . . . . . . . . . . xii
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Large biological molecules are frequently represented by a single three-dimensional structure, but in reality, under physiological conditions, they are dynamic entities in constant motion. One important theoretical technique for analyzing both motions and energetics and the roles they play in macromolecular structure and function is a form of simulation termed molecular dynamics. The field of o...
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A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is discussed, and the basic MD algorithms are described. The sampling of intensive variables (temperature T , pressure p) in runs carried out in the microcanonical (NV...
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Special-purpose parallel machines that are plugged into a workstation to accelerate molecular dynamics (MD) simulations are attracting a considerable amount of interest. These machines comprise scalable homogeneous multiprocessors for calculating nonbonded forces (Coulombic and van der Waals forces), which consume more than 99% of the central processing unit (CPU) time in standard MD simulation...
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ژورنال
عنوان ژورنال: e-Journal of Surface Science and Nanotechnology
سال: 2012
ISSN: 1348-0391
DOI: 10.1380/ejssnt.2012.463