2024
- Predicting solvation free energies with an implicit solvent machine learning potential. The Journal of Chemical Physics 161 (23), 2024 mehr… BibTeX Volltext ( DOI )
- Accurate machine learning force fields via experimental and simulation data fusion. npj Computational Materials 10 (1), 2024 mehr… BibTeX Volltext ( DOI )
- JaxSGMC: Modular stochastic gradient MCMC in JAX. SoftwareX 26, 2024, 101722 mehr… BibTeX Volltext ( DOI )
- Active learning graph neural networks for partial charge prediction of metal-organic frameworks via dropout Monte Carlo. npj Computational Materials 10 (1), 2024 mehr… BibTeX Volltext ( DOI )
2023
- Developing an Implicit Solvation Machine Learning Model for Molecular Simulations of Ionic Media. Journal of Chemical Theory and Computation, 2023 mehr… BibTeX Volltext ( DOI )
- Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and Pitfalls. Journal of Chemical Theory and Computation 19 (14), 2023, 4520–4532 mehr… BibTeX Volltext ( DOI )
2022
- Deep Coarse-grained Potentials via Relative Entropy Minimization. The Journal of Chemical Physics 157, 2022, 244103 mehr… BibTeX Volltext ( DOI )
- Uncertainty Quantification for Molecular Models via Stochastic Gradient MCMC. MATHMOD 2022 Discussion Contribution Volume, ARGESIM Publisher Vienna, 2022 mehr… BibTeX Volltext ( DOI )
2021
- Tuning the Dielectric Response of Water in Nanoconfinement through Surface Wettability. ACS Nano 15 (12), 2021, 20311-20318 mehr… BibTeX Volltext ( DOI )
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting. Nature Communications 12 (1), 2021 mehr… BibTeX Volltext ( DOI )
- Accelerated Simulations of Molecular Systems through Learning of Effective Dynamics. Journal of Chemical Theory and Computation 18 (1), 2021, 538-549 mehr… BibTeX Volltext ( DOI )
2020
- Back-mapping augmented adaptive resolution simulation. The Journal of Chemical Physics 153 (16), 2020, 164118 mehr… BibTeX Volltext ( DOI )
2019
- Bayesian selection for coarse-grained models of liquid water. Scientific Reports 9 (1), 2019 mehr… BibTeX Volltext ( DOI )
- SWINGER: a clustering algorithm for concurrent coupling of atomistic and supramolecular liquids. Interface Focus 9 (3), 2019, 20180075 mehr… BibTeX Volltext ( DOI )
2018
- Molecular Dynamics Simulation of High Density DNA Arrays. Computation 6 (1), 2018, 3 mehr… BibTeX Volltext ( DOI )
- Multiscale Simulation of Protein Hydration Using the SWINGER Dynamical Clustering Algorithm. Journal of Chemical Theory and Computation 14 (3), 2018, 1754-1761 mehr… BibTeX Volltext ( DOI )
- Open-Boundary Molecular Dynamics of a DNA Molecule in a Hybrid Explicit/Implicit Salt Solution. Biophysical Journal 114 (10), 2018, 2352-2362 mehr… BibTeX Volltext ( DOI )
2017
- Adaptive resolution simulations of biomolecular systems. European Biophysics Journal 46 (8), 2017, 821-835 mehr… BibTeX Volltext ( DOI )
- Order and interactions in DNA arrays: Multiscale molecular dynamics simulation. Scientific Reports 7 (1), 2017 mehr… BibTeX Volltext ( DOI )
- Adaptive resolution simulations coupling atomistic water to dissipative particle dynamics. The Journal of Chemical Physics 147 (11), 2017, 114110 mehr… BibTeX Volltext ( DOI )
2016
- Adaptive resolution simulation of an atomistic DNA molecule in MARTINI salt solution. The European Physical Journal Special Topics 225 (8-9), 2016, 1595-1607 mehr… BibTeX Volltext ( DOI )
- Adaptive Resolution Simulation of Supramolecular Water: The Concurrent Making, Breaking, and Remaking of Water Bundles. Journal of Chemical Theory and Computation 12 (8), 2016, 4138-4145 mehr… BibTeX Volltext ( DOI )
2015
- Adaptive resolution simulation of polarizable supramolecular coarse-grained water models. The Journal of Chemical Physics 142 (24), 2015, 244118 mehr… BibTeX Volltext ( DOI )
- Adaptive Resolution Simulation of a DNA Molecule in Salt Solution. Journal of Chemical Theory and Computation 11 (10), 2015, 5035-5044 mehr… BibTeX Volltext ( DOI )
2014
- Adaptive Resolution Simulation of MARTINI Solvents. Journal of Chemical Theory and Computation 10 (6), 2014, 2591-2598 mehr… BibTeX Volltext ( DOI )
- Adaptive resolution simulation of an atomistic protein in MARTINI water. The Journal of Chemical Physics 140 (5), 2014, 054114 mehr… BibTeX Volltext ( DOI )