Molecular Structure Determination: Convex Global Underestimation
نویسنده
چکیده
منابع مشابه
Molecular structure determination by convex, global underestimation of local energy minima
The determination of a stable molecular structure can often be formulated in terms of calculating the global (or approximate global) minimum of a potential energy function. Computing the global minimum of this function is very difficult because it typically has a very large number of local minima which may grow exponentially with molecule size. The optimization method presented involves collect...
متن کاملGlobal optimization in protein docking using clustering, underestimation and semidefinite programming
The underestimation of data points by a convex quadratic function is a useful tool for approximating the location of the global minima of potential energy functions that arise in protein-ligand docking problems. Determining the parameters that define the underestimator can be formulated as a convex quadratically constrained quadratic program and solved efficiently using algorithms for semidefin...
متن کاملMulti-funnel optimization using Gaussian underestimation
In several applications, underestimation of functions has proven to be a helpful tool for global optimization. In protein-ligand docking problems as well as in protein structure prediction, single convex quadratic underestimators have been used to approximate the location of the global minimum point. While this approach has been successful for basin-shaped functions, it is not suitable for ener...
متن کاملConvex Kernel Underestimation of Functions with Multiple Local Minima
A function on R with multiple local minima is approximated from below, via linear programming, by a linear combination of convex kernel functions using sample points from the given function. The resulting convex kernel underestimator is then minimized, using either a linear equation solver for a linear-quadratic kernel or by a Newton method for a Gaussian kernel, to obtain an approximation to a...
متن کاملA deterministic global optimization approach for molecular structure determination
A deterministic global optimization algorithm is introduced for locating global mInlmUm potential energy molecular conformations. The proposed branch and bound type algorithm attains finite €-convergence to the global minimum through the successive refinement of converging lower and upper bounds on the solution. These bounds are obtained through a novel convex lowering bounding of the total pot...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2009