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- 2024
-
Mark
Convergence criteria for single-step free-energy calculations : the relation between the Π bias measure and the sample variance
- Contribution to journal › Article
- 2019
-
Mark
Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations
Wang, Meiting ; Mei, Ye and Ryde, Ulf LU
(2019)
In Journal of Chemical Theory and Computation
15(4).
p.2659-2671
- Contribution to journal › Article
- 2018
-
Mark
Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations
Wang, Meiting ; Mei, Ye and Ryde, Ulf LU
(2018)
In Journal of Chemical Theory and Computation
14.
p.6613-6613
- Contribution to journal › Article