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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 ...
It is shown that the global minimum potential energy values lie on a concave quadratic curve for n ≤ 30, which permits estimation of the minimum energy for ...
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 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 ...
We have recently described a new conformational search strategy for protein folding algorithms called the CGU (convex global underestimator) method.
The information from these conformers is then used to form a convex quadratic global underestimating function for the potential energy of all known conformers.
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 ...
The information from these conformers is then used to form a convex quadratic global underestimating function for the potential energy of all known conformers.