Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach

Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach

Abstract A key factor in computational drug design is the consistency and reliability with which intermolecular interactions between a wide variety of molecules can be described. Here we present a procedure to efficiently, reliably and automatically assign partial atomic charges to atoms based on kn...

Full description

Bibliographic Details
Main Authors: Martin S. Engler, Bertrand Caron, Lourens Veen, Daan P. Geerke, Alan E. Mark, Gunnar W. Klau
Format: Article
Language:English
Published: BMC 2019-02-01
Series:Algorithms for Molecular Biology
Subjects:
Multiple-choice knapsack
Integer Linear Programming
Pseudo-polynomial Dynamic Programming
Partial charge assignment
Molecular dynamics simulations
Online Access:http://link.springer.com/article/10.1186/s13015-019-0138-7

Internet

http://link.springer.com/article/10.1186/s13015-019-0138-7

Similar Items