The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations

Approaches for computing small molecule binding free energies based on molecular simulations are now regularly being employed by academic and industry practitioners to study receptor-ligand systems and prioritize the synthesis of small molecules for ligand design. Given the variety of methods and im...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Veröffentlicht in:	Journal of computer-aided molecular design 2020-05, Vol.34 (5), p.601-633
Hauptverfasser:	Rizzi, Andrea, Jensen, Travis, Slochower, David R., Aldeghi, Matteo, Gapsys, Vytautas, Ntekoumes, Dimitris, Bosisio, Stefano, Papadourakis, Michail, Henriksen, Niel M., de Groot, Bert L., Cournia, Zoe, Dickson, Alex, Michel, Julien, Gilson, Michael K., Shirts, Michael R., Mobley, David L., Chodera, John D.
Format:	Artikel
Sprache:	eng
Schlagworte:	Animal Anatomy Bias Binders Binding Binding energy Chemical synthesis Chemistry Chemistry and Materials Science Computer Applications in Chemistry Computer simulation Convergence Decay rate Decoupling Efficiency Energy Energy conversion efficiency Estimators Evaluation Free energy Histology Ligands Mathematical analysis Morphology Parameters Physical Chemistry Reliability analysis Reproducibility Sampling Simulation Supramolecular compounds System dynamics Variance
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Schreiben Sie den ersten Kommentar!