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- 2026
- Estimating full path lengths and kinetics from partial path transition interface sampling simulations (2026) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 22(4). p.1527-1538
- 2025
- Myelin sheaths can act as compact temporary oxygen storage units as modeled by an electrical RC circuit model (2025) PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 122(20).
- Path sampling challenges in large biomolecular systems : RETIS and REPPTIS for ABL-imatinib kinetics (2025) BIOPHYSICAL JOURNAL. 124(22). p.3932-3947
- Extending path memory to improve kinetics calculations in rare molecular processes (2025) 2025 CECAM Workshop : Biomolecular Dynamics in the Age of Machine Learning, Abstracts.
- trypsin-benzamidine MD (2025)
- 2024
- PyRETIS 3 : conquering rare and slow events without boundaries (2024) JOURNAL OF COMPUTATIONAL CHEMISTRY. 45(15). p.1224-1234
- Extending path memory to improve kinetics calculations in rare molecular processes (2024) 2024 FEA Research Symposium, Abstracts.
- Advanced molecular dynamics simulation techniques for kinetic analysis of biological systems (2024)
- 2023
- Path sampling with memory reduction and replica exchange to reach long permeation timescales (2023) BIOPHYSICAL JOURNAL. 122(14). p.2960-2972
- Pushing path sampling simulations to longer timescales : reducing memory and introducing replica exchange (2023) Advanced Methods in MD 2023, Abstracts.
- 2022
- Investigation of the orthogonal degrees of freedom in protein-drug unbinding pathways of the ABL protein using Replica Exchange Transition Interface Sampling (2022) Faculty of Engineering and Architecture Research Symposium 2022 (FEARS 2022), Abstracts.
- Replica Exchange Transition Interface Sampling to investigate the orthogonal degrees of freedom in protein-drug unbinding pathways of the ABL protein (2022) Computational Chemistry Gordon Research Conference : Multiscale Modeling of Complex Systems : Methods and Applications, Abstracts.
- Oxygen storage in stacked phospholipid membranes under an oxygen gradient as a model for myelin sheaths (2022) Oxygen Transport to Tissue XLIII. In Advances in Experimental Medicine and Biology 1395. p.301-307
- 2021
- Computational tools for protein-ligand binding kinetics in personalized medicine (2021) OncoDot.3 symposium, Abstracts.
- Path sampling methods for protein-ligand binding kinetics (2021) 2021 ISQBP President's Meeting, Abstracts.