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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Date
2020-04-14Type
- Journal Article
Publication status
publishedExternal links
Journal / series
Journal of Chemical Theory and ComputationVolume
Pages / Article No.
Publisher
American Chemical SocietyOrganisational unit
08820 - Hünenberger, Philippe (Tit.-Prof.)
Funding
175944 - A Combinatorial Computational Chemistry Approach to Force-Field Development (SNF)
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