Chapter title |
Supervised Molecular Dynamics (SuMD) Approaches in Drug Design
|
---|---|
Chapter number | 17 |
Book title |
Rational Drug Design
|
Published in |
Methods in molecular biology, January 2018
|
DOI | 10.1007/978-1-4939-8630-9_17 |
Pubmed ID | |
Book ISBNs |
978-1-4939-8629-3, 978-1-4939-8630-9
|
Authors |
Davide Sabbadin, Veronica Salmaso, Mattia Sturlese, Stefano Moro, Sabbadin, Davide, Salmaso, Veronica, Sturlese, Mattia, Moro, Stefano |
Abstract |
Supervised MD (SuMD) is a computational method that enables the exploration of ligand-receptor recognition pathway in a reduced timescale. The performance speedup is due to the incorporation of a tabu-like supervision algorithm on the ligand-receptor approaching distance into a classic molecular dynamics (MD) simulation. SuMD enables the investigation of ligand-receptor binding events independently from the starting position, chemical structure of the ligand (small molecules or peptides), and also from its receptor-binding affinity. The application of SuMD highlights an appreciable capability of the technique to reproduce the crystallographic structures of several ligand-protein complexes and can provide high-quality protein-ligand models of for which yet experimental confirmation of binding mode is not available. |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 32 | 100% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Student > Ph. D. Student | 7 | 22% |
Researcher | 6 | 19% |
Student > Master | 4 | 13% |
Student > Bachelor | 3 | 9% |
Unspecified | 1 | 3% |
Other | 1 | 3% |
Unknown | 10 | 31% |
Readers by discipline | Count | As % |
---|---|---|
Biochemistry, Genetics and Molecular Biology | 9 | 28% |
Chemistry | 4 | 13% |
Pharmacology, Toxicology and Pharmaceutical Science | 2 | 6% |
Agricultural and Biological Sciences | 2 | 6% |
Unspecified | 1 | 3% |
Other | 4 | 13% |
Unknown | 10 | 31% |