Improving the sampling process in the interval Branch-and-Prune algorithm for the discretizable molecular distance geometry problem

作者：

Highlights：

• The DMDGP is a problem related to 3D protein structure calculations using NMR data.

• BP algorithm can be used to solve the problem, but the uncertainties in NMR data must be considered.

• We propose improvements on BP in order to deal with interval distances related to NMR data.

摘要

•The DMDGP is a problem related to 3D protein structure calculations using NMR data.•BP algorithm can be used to solve the problem, but the uncertainties in NMR data must be considered.•We propose improvements on BP in order to deal with interval distances related to NMR data.

论文关键词：Distance geometry,Protein structure,Branch-and-Prune

论文评审过程：Received 10 April 2020, Revised 1 July 2020, Accepted 26 July 2020, Available online 8 September 2020, Version of Record 8 September 2020.

论文官网地址：https://doi.org/10.1016/j.amc.2020.125586