TY - JOUR
T1 - Unassigned distance geometry and molecular conformation problems
AU - Duxbury, Phil
AU - Lavor, Carlile
AU - Liberti, Leo
AU - de Salles-Neto, Luiz Leduino
N1 - Publisher Copyright:
© 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.
PY - 2022/5/1
Y1 - 2022/5/1
N2 - 3D protein structures and nanostructures can be obtained by exploiting distance information provided by experimental techniques, such as nuclear magnetic resonance and the pair distribution function method. These are examples of instances of the unassigned distance geometry problem (uDGP), where the aim is to calculate the position of some points using a list of associated distance values not previoulsy assigned to the pair of points. We propose new mathematical programming formulations and a new heuristic to solve the uDGP related to molecular structure calculations. In addition to theoretical results, computational experiments are also provided.
AB - 3D protein structures and nanostructures can be obtained by exploiting distance information provided by experimental techniques, such as nuclear magnetic resonance and the pair distribution function method. These are examples of instances of the unassigned distance geometry problem (uDGP), where the aim is to calculate the position of some points using a list of associated distance values not previoulsy assigned to the pair of points. We propose new mathematical programming formulations and a new heuristic to solve the uDGP related to molecular structure calculations. In addition to theoretical results, computational experiments are also provided.
KW - Molecular conformation
KW - Nonlinear optimization
KW - Unassigned distance geometry problem
U2 - 10.1007/s10898-021-01023-0
DO - 10.1007/s10898-021-01023-0
M3 - Article
AN - SCOPUS:85104639276
SN - 0925-5001
VL - 83
SP - 73
EP - 82
JO - Journal of Global Optimization
JF - Journal of Global Optimization
IS - 1
ER -