The idea is to fit all known local minima with a convex function which underestimates all of them, but which differs from them by the minimum possible amount in ...
A deterministic global optimization algorithm is introduced for locating global minimum potential energy molecular conformations. The proposed branch and bound ...
A deterministic global optimization algorithm is introduced for locating global minimum potential energy molecular conformations. The proposed branch and bound ...
We have recently described a new conformational search strategy for protein folding algorithms called the CGU (convex global underestimator) method.
We describe a global optimization method, the CGU method, which appears to be very promising. We know the method always finds the same conformation from 100 ...
[PDF] Parallel Solution of Large-Scale Nonlinear Optimization. - DTIC
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Molecular Structure Determination by Convex Global Underestimation of. Local Energy Minima. The determination of a stable molecular structure can often be ...
Molecular structure determination by convex global underestimation of local energy minima · Thermodynamics and kinetics of protein folding · Beyond optimization ...
Apr 24, 2024 · Molecular structure determination by convex, global underestimation of local energy minima. Global Minimization of Nonconvex Energy ...
Abstract. The CGU (convex global underestimator) global optimization method is used to predict the minimum energy structures, i.e. folded states, ...
The information from these conformers is then used to form a convex quadratic global underestimating function for the potential energy of all known conformers.