A List by Author: Petr Mejzlík

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Smoothing Integral Transforms for Molecular Mechanics Force Fields

by Petr Mejzlík, April 1995, 16 pages.

FIMU-RS-95-02. Available as Postscript, PDF.


A new class of methods, based on a special type of smoothing integral transforms, has recently been developed to solve problems concerning conformational optimization in computational chemistry. These methods do not apply an optimization procedure directly to the original potential function, but tracs low minima through a sequence of transformed potential functions with decreasing level of smoothing. This work studies the integral smoothing transforms in general and applies the theory to a class of potential functions which are typically used by molecular mechanics and related methods for computations with large molecules. It also addresses the problems of computational complexity of the transforms and their approximations.