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 ...

We know the CGU doesn't get stuck in kinetic traps because the search time is independent of the shapes of the landscapes (amino acid sequence and composition).

A deterministic global optimization algorithm is introduced for locating global minimum potential energy molecular conformations. The proposed branch and bound ...

Two important problems in computational biology are the prediction of the structure of a protein, given its sequence of amino acids (the protein folding ...

We present a general overview of some of the most recent approaches for solving the molecular distance geometry problem, namely, the ABBIE algorithm, the DGSOL.

Aug 23, 2024 · Convex relaxations find extensive applications in these algorithms for determining lower bounds because their local (and hence global) minimum ...

Molecular structure determination by convex global underestimation of local energy minima · Thermodynamics and kinetics of protein folding · Beyond optimization ...

The classical źBB method determines univariate quadratic perturbations that convexify twice continuously differentiable functions.

In this paper, a plug-in method for guiding exploration in conformational feature space with Lipschitz underestimation (LUE) for ab-initio protein structure ...