The Conveyor Belt Umbrella Sampling (CBUS) Scheme: Principle and Application to the Calculation of the Absolute Binding Free Energies of Alkali Cations to Crown Ethers
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Author / Producer
Date
2020-04-14
Publication Type
Journal Article
ETH Bibliography
yes
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Publication status
published
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Journal / series
Volume
16 (4)
Pages / Article No.
2474 - 2493
Publisher
American Chemical Society
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Edition / version
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Subject
Organisational unit
08820 - Hünenberger, Philippe (Tit.-Prof.)
Notes
Funding
175944 - A Combinatorial Computational Chemistry Approach to Force-Field Development (SNF)