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...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
BMC
2019-02-01
|
| Series: | Algorithms for Molecular Biology |
| Subjects: | |
| Online Access: | http://link.springer.com/article/10.1186/s13015-019-0138-7 |