Chapter title |
Investigating Small-Molecule Ligand Binding to G Protein-Coupled Receptors with Biased or Unbiased Molecular Dynamics Simulations
|
---|---|
Chapter number | 17 |
Book title |
Computational Methods for GPCR Drug Discovery
|
Published in |
Methods in molecular biology, January 2018
|
DOI | 10.1007/978-1-4939-7465-8_17 |
Pubmed ID | |
Book ISBNs |
978-1-4939-7464-1, 978-1-4939-7465-8
|
Authors |
Kristen A. Marino, Marta Filizola |
Abstract |
An increasing number of G protein-coupled receptor (GPCR) crystal structures provide important-albeit static-pictures of how small molecules or peptides interact with their receptors. These high-resolution structures represent a tremendous opportunity to apply molecular dynamics (MD) simulations to capture atomic-level dynamical information that is not easy to obtain experimentally. Understanding ligand binding and unbinding processes, as well as the related responses of the receptor, is crucial to the design of better drugs targeting GPCRs. Here, we discuss possible ways to study the dynamics involved in the binding of small molecules to GPCRs, using long timescale MD simulations or metadynamics-based approaches. |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 43 | 100% |
Demographic breakdown
Readers by professional status | Count | As % |
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Researcher | 9 | 21% |
Student > Ph. D. Student | 7 | 16% |
Student > Master | 6 | 14% |
Student > Doctoral Student | 4 | 9% |
Student > Postgraduate | 4 | 9% |
Other | 5 | 12% |
Unknown | 8 | 19% |
Readers by discipline | Count | As % |
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Biochemistry, Genetics and Molecular Biology | 11 | 26% |
Chemistry | 9 | 21% |
Agricultural and Biological Sciences | 6 | 14% |
Pharmacology, Toxicology and Pharmaceutical Science | 3 | 7% |
Chemical Engineering | 1 | 2% |
Other | 4 | 9% |
Unknown | 9 | 21% |