NDLI: Converging ligand‐binding free energies obtained with free‐energy perturbations at the quantum mechanical level

Content Provider	Scilit
Author	Olsson, Martin A. Söderhjelm, Pär Ryde, Ulf
Copyright Year	2016
Description	Journal: Journal of computational chemistry
Related Links	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5074236/pdf
Ending Page	1600
Page Count	12
Starting Page	1589
e-ISSN	1096987X
DOI	10.1002/jcc.24375
Journal	Journal of computational chemistry
Issue Number	17
Volume Number	37
Language	English
Publisher	Wiley-Blackwell
Publisher Date	2016-06-30
Access Restriction	Open
Subject Keyword	Journal: Journal of computational chemistry Ligand Binding Qm/mm Free-energy Perturbation Quantum Mechanics Semi-empirical Methods Octa-acid Host Host–guest Systems Single-step Exponential Averaging Non-boltzmann Bennett Acceptance Ratio Method
Content Type	Text
Resource Type	Article

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Converging ligand‐binding free energies obtained with free‐energy perturbations at the quantum mechanical level