Lundborg M

The need to implement FAIR principles in biomolecular simulations.

Amaro RE, Åqvist J, Bahar I, ..., Zacharias M, Orozco M

Nat. Methods 22 (4) 641-645 [2025-04-00; online 2025-04-03]

Lucie Delemotte SciLifeLab Fellow

Simulating the Skin Permeation Process of Ionizable Molecules.

Lundborg M, Wennberg C, Lindahl E, Norlén L

J Chem Inf Model 64 (13) 5295-5302 [2024-07-08; online 2024-06-25]

Understanding Drug Skin Permeation Enhancers Using Molecular Dynamics Simulations.

Wennberg C, Lundborg M, Lindahl E, Norlén L

J Chem Inf Model 63 (15) 4900-4911 [2023-08-14; online 2023-07-18]

Predictions of Skin Permeability Using Molecular Dynamics Simulation from Two-Dimensional Sampling of Spatial and Alchemical Perturbation Reaction Coordinates

Lundborg M, Wennberg C, Lidmar J, ..., Lindahl E, Norlén L

- - (-) - [2022-02-10; online 2022-02-10]

The accelerated weight histogram method for alchemical free energy calculations.

Lundborg M, Lidmar J, Hess B

J Chem Phys 154 (20) 204103 [2021-05-28; online 2021-07-10]

Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS.

Páll S, Zhmurov A, Bauer P, ..., Hess B, Lindahl E

J Chem Phys 153 (13) 134110 [2020-10-07; online 2020-10-10]