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- 2022
-
Mark
Boundary-Monte Carlo Method for Neutral and Charged Confined Fluids
- Contribution to journal › Article
- 2021
-
Mark
QM/MM Study of the Catalytic Reaction of Myrosinase; Importance of Assigning Proper Protonation States of Active-Site Residues
Jafari, Sonia ; Ryde, Ulf LU
and Irani, Mehdi
LU
(2021)
In Journal of Chemical Theory and Computation
17(3).
p.1822-1841
- Contribution to journal › Article
-
Mark
On the Use of Interaction Entropy and Related Methods to Estimate Binding Entropies
Ekberg, Vilhelm LU and Ryde, Ulf LU
(2021)
In Journal of Chemical Theory and Computation
17(8).
p.5379-5391
- Contribution to journal › Article
-
Mark
Force Field Effects in Simulations of Flexible Peptides with Varying Polyproline II Propensity
Jephthah, Stephanie LU ; Pesce, Francesco ; Lindorff-Larsen, Kresten and Skepö, Marie LU
(2021)
In Journal of Chemical Theory and Computation
17(10).
p.6634-6646
- Contribution to journal › Article
- 2020
-
Mark
What Is the Structure of the E4 Intermediate in Nitrogenase?
- Contribution to journal › Article
-
Mark
Generalized Moment Correction for Long-Ranged Electrostatics
Stenqvist, Björn LU ; Aspelin, Vidar LU and Lund, Mikael LU
(2020)
In Journal of Chemical Theory and Computation
16(6).
p.3737-3745
- Contribution to journal › Article
-
Mark
Phosphorylation of a Disordered Peptide - Structural Effects and Force Field Inconsistencies
Rieloff, Ellen LU and Skepö, Marie LU
(2020)
In Journal of Chemical Theory and Computation
16(3).
p.1924-1935
- Contribution to journal › Article
-
Mark
Integrating All-Atom and Coarse-Grained Simulations - Toward Understanding of IDPs at Surfaces
Hyltegren, Kristin LU ; Polimeni, Marco LU ; Skepö, Marie LU
and Lund, Mikael
LU
(2020)
In Journal of Chemical Theory and Computation
16(3).
p.1843-1853
- Contribution to journal › Article
-
Mark
The ANO-R Basis Set
Zobel, J. Patrick LU ; Widmark, Per Olof LU and Veryazov, Valera LU
(2020)
In Journal of Chemical Theory and Computation
16(1).
p.278-294
- 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