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A rapidly convergent method for Boltzmann-weighted ensemble generation in free energy simulations
A rapidly convergent method for Boltzmann-weighted ensemble generation in free energy simulations
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机译:自由能模拟中玻尔兹曼加权集合的快速收敛方法
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摘要
The invention is directed to a method for generating possible conformations of a molecule comprising the steps of: a) selecting a first conformation of the molecule characterized by a first set of coordinates associated with each atom in the molecule by the presence of a pattern of forces among such atoms and by a series of intrinsic forces associated with each atom; b) varying the pattern of forces among such atoms in a non-random manner and randomly varying the series of intrinsic forces associated with each atom so as to generate a second conformation of the molecule characterized by a second set of coordinates associated with each atom in the molecule, by a second pattern of forces among each atom and by a second series of intrinsic forces associated with each atom; and c) randomly varying the second set of coordinates so as to obtain a third set of coordinates and thereby generating such possible conformations of the molecule.
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