Systematic exploration of protein conformational space using a distance geometry approach

TE Malliavin, A Mucherino, C Lavor… - Journal of Chemical …, 2019 - ACS Publications
The optimization approaches classically used during the determination of protein structure
encounter various difficulties, especially when the size of the conformational space is large …

Recent results on assigned and unassigned distance geometry with applications to protein molecules and nanostructures

SJL Billinge, PM Duxbury, DS Gonçalves… - Annals of Operations …, 2018 - Springer
In the 2 years since our last 4OR review of distance geometry methods with applications to
proteins and nanostructures, there has been rapid progress in treating uncertainties in the …

Oriented conformal geometric algebra and the molecular distance geometry problem

C Lavor, R Alves - Advances in Applied Clifford Algebras, 2019 - Springer
The problem of 3D protein structure determination using distance information from nuclear
magnetic resonance (NMR) experiments is a classical problem in distance geometry. NMR …

[图书][B] Comparison of symmetry breaking and input ordering techniques for routing problems

M Darvish, LC Coelho, R Jans - 2020 - cirrelt.ca
In this paper, we consider routing problems with identical vehicles. In their standard
formulations, decision variables (such as the routing decisions and delivery quantities) often …

On the polynomiality of finding KDMDGP re-orders

C Lavor, M Souza, LM Carvalho, L Liberti - Discrete Applied Mathematics, 2019 - Elsevier
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A New Algorithm for the DMDGP Subclass of Distance Geometry Problems with Exact Distances

DS Gonçalves, C Lavor, L Liberti, M Souza - Algorithmica, 2021 - Springer
The fundamental inverse problem in distance geometry is the one of finding positions from
inter-point distances. The Discretizable Molecular Distance Geometry Problem (DMDGP) is …

Geometric algebra to describe the exact discretizable molecular distance geometry problem for an arbitrary dimension

VS Camargo, EV Castelani, LAF Fernandes… - Advances in Applied …, 2019 - Springer
Abstract The K-Discretizable Molecular Distance Geometry Problem (^ K DMDGP K
DMDGP) is a subclass of the Distance Geometry Problem (DGP), whose complexity is NP …

An autonomic parallel strategy for exhaustive search tree algorithms on shared or heterogeneous systems

FGO Passos, VEF Rebello - Concurrency and Computation …, 2024 - Wiley Online Library
Backtracking branch‐and‐prune (BP) algorithms and their variants are exhaustive search
tree techniques widely employed to solve optimization problems in many scientific areas …

On the optimality of finding DMDGP symmetries

C Lavor, A Oliveira, W Rocha, M Souza - Computational and Applied …, 2021 - Springer
Abstract The Discretizable Molecular Distance Geometry Problem (DMDGP) is a subclass of
the Distance Geometry Problem, which aims to embed a weighted simple undirected graph …

On the discretization of distance geometry: Theory, algorithms and applications

A Mucherino - 2018 - inria.hal.science
Over the last years, my research activity has mainly been focused on Distance Geometry
(DG). Differently from the classical Euclidean Geometry, DG solely relies on distances, and …