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Journal Article (44)
1.
Journal Article
29 (2), 023001 (2021)
Computational compound screening of biomolecules and soft materials by molecular simulations. Modelling and Simulation in Materials Science and Engineering 2.
Journal Article
153 (1), 014101 (2020)
Hydration free energies from kernel-based machine learning: Compound-database bias. The Journal of Chemical Physics 3.
Journal Article
6 (20), eaaz4301 (2020)
Designing exceptional gas-separation polymer membranes using machine learning. Science Advances 4.
Journal Article
118 (6), pp. 1321 - 1332 (2020)
Inserting Small Molecules across Membrane Mixtures: Insight from the Potential of Mean Force. Biophysical Journal 5.
Journal Article
7 (1), 51 (2020)
Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations. Scientific Data 6.
Journal Article
124 (5), pp. 742 - 750 (2020)
Probing Nanoparticle/Membrane Interactions by Combining Amphiphilic Diblock Copolymer Assembly and Plasmonics. The Journal of Physical Chemistry B 7.
Journal Article
119 (5), pp. 892 - 899 (2020)
Regulating Lipid Composition Rationalizes Acyl Tail Saturation Homeostasis in Ectotherms. Biophysical Journal 8.
Journal Article
16 (42), pp. 9683 - 9692 (2020)
Free-energy landscape of polymer-crystal polymorphism. Soft Matter 9.
Journal Article
153 (21), 0031249 (2020)
Coarse-grained conformational surface hopping: Methodology and transferability. The Journal of Chemical Physics 10.
Journal Article
16 (5), pp. 3194 - 3204 (2020)
Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids. Journal of Chemical Theory and Computation 11.
Journal Article
100 (6), 060103 (2019)
Microscopic reweighting for nonequilibrium steady-state dynamics. Physical Review E 12.
Journal Article
151 (16), 164106 (2019)
Resolution limit of data-driven coarse-grained models spanning chemical space. The Journal of Chemical Physics 13.
Journal Article
Revisiting the Meyer-Overton rule for drug-membrane permeabilities. Molecular Physics (2019)
14.
Journal Article
167, pp. 25 - 33 (2019)
Hoobas: A highly object-oriented builder for molecular dynamics. Computational Materials Science 15.
Journal Article
100 (3), 033302 (2019)
Controlled exploration of chemical space by machine learning of coarse-grained representations. Physical Review E 16.
Journal Article
5 (2), pp. 290 - 298 (2019)
Drug-Membrane Permeability across Chemical Space. ACS Central Science 17.
Journal Article
150 (2), 024102 (2019)
Automated detection of many-particle solvation states for accurate characterizations of diffusion kinetics. The Journal of Chemical Physics 18.
Journal Article
29 (24), 1809112 (2019)
Sequence-Optimized Peptide Nanofibers as Growth Stimulators for Regeneration of Peripheral Neurons. Advanced Functional Materials 19.
Journal Article
151 (24), 244110 (2019)
Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations. The Journal of Chemical Physics 20.
Journal Article
148 (24), 241706 (2018)
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning. The Journal of Chemical Physics