K. Kanekal

Drug–Membrane Permeability across Chemical Space

T. Bereau, R. Menichetti, K. Kanekal, 2018, ACS central science.

Broad chemical transferability in structure-based coarse-graining.

Joseph F. Rudzinski, T. Bereau, K. Kanekal, 2022, The Journal of chemical physics.

Resolution limit of data-driven coarse-grained models spanning chemical space.

Tristan Bereau, Kiran H. Kanekal, T. Bereau, 2019, The Journal of chemical physics.

In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force.

K. Kremer, T. Bereau, R. Menichetti, 2017, The Journal of chemical physics.

Assessment of molecular dynamics simulations for amorphous poly(3-hexylthiophene) using neutron and X-ray scattering experiments.

Caitlyn M. Wolf, J. Pfaendtner, M. Tyagi, 2019, Soft matter.