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- 2022
-
Mark
Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
(
- Contribution to journal › Article
- 2020
-
Mark
Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures
(
- Contribution to journal › Article
- 2019
-
Mark
Theoretical studies of protein-ligand binding
2019)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Structure and Energetics of Ligand–Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides : Insight into Solvation Effects and Multipolar Interactions
(
- Contribution to journal › Article
- 2018
-
Mark
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
(
- Contribution to journal › Article