Titlebook: Computational Methods for GPCR Drug Discovery; Alexander Heifetz Book 2018 Springer Science+Business Media LLC 2018 G protein-coupled rece

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Current and Future Challenges in GPCR Drug Discovery,cture of rhodopsin, and dramatically accelerating since the reporting of the first ligand-mediated GPCR X-ray structures, our understanding of the structural and functional characteristics of these proteins has grown dramatically. Deploying this now rapidly emerging information for drug discovery ha

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Characterization of Ligand Binding to GPCRs Through Computational Methods,t, computational approaches in combination with medicinal chemistry and pharmacology are extremely helpful. Here, we provide an update on our structure-based computational protocols, used to answer key questions related to GPCR-ligand binding. All combined, these techniques can shed light on ligand

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GPCR Homology Model Generation for Lead Optimization, can be employed for GPCR-ligand optimization and have been reported as invaluable tools for drug design in the last few years. Elucidation of the complex GPCR pharmacology and the associated GPCR conformations made clear that different homology models have to be constructed for different activation

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GPCRs: What Can We Learn from Molecular Dynamics Simulations?,nt class of drug targets function at the molecular level. However, it has also become apparent that they are very dynamic molecules, and moreover, that the underlying dynamics is crucial in shaping the response to different ligands. Molecular dynamics simulations can provide unique insight into the

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Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method,. It is essential for an efficient structure-based drug design (SBDD) process. FMO enables ab initio approaches to be applied to systems that conventional quantum-mechanical (QM) methods would find challenging. The key advantage of the Fragment Molecular Orbital Method (FMO) is that it can reveal at

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Molecular Basis of Ligand Dissociation from G Protein-Coupled Receptors and Predicting Residence Tin structural biology has enabled the crystallographic elucidation of the architecture of these important macromolecules. It also provided atomic-level visualization of ligand-receptor interactions, dramatically boosting the impact of structure-based approaches in drug discovery. However, knowledge o

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