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Career

· Postdoctoral Researcher, UC Berkeley (BAIR Lab)2024–

Publications (15)

Molecular characterization of ebselen binding activity to SARS-CoV-2 main protease
Science Advances · 2020
87
cited
Modeling the Binding Mechanism of Remdesivir, Favilavir, and Ribavirin to SARS-CoV-2 RNA-Dependent RNA Polymerase
ACS Central Science · 2021
59
cited
Toward wide-spectrum antivirals against coronaviruses: Molecular characterization of SARS-CoV-2 NSP13 helicase inhibitors
Science Advances · 2022
36
cited
PySAGES: flexible, advanced sampling methods accelerated with GPUs
npj Computational Materials · 2023
18
cited
A Molecular View of Methane Activation on Ni(111) through Enhanced Sampling and Machine Learning.
Journal of Physical Chemistry Letters · 2024
9
cited
Molecular characterization of COVID-19 therapeutics: luteolin as an allosteric modulator of the spike protein of SARS-CoV-2
Molecular Systems Design & Engineering · 2021
9
cited
Structural and Mechanical Response of Two-Component Photoswitchable Lipid Bilayer Vesicles.
Langmuir · 2023
6
cited
Improving Machine Learned Force Fields for Complex Fluids through Enhanced Sampling: A Liquid Crystal Case Study.
Journal of Physical Chemistry A · 2024
5
cited
The importance of sampling the dynamical modes: Reevaluating benchmarks for invariant and equivariant features of machine learning potentials for simulation of free energy landscapes.
Journal of Chemical Physics · 2024
4
cited
Development of Masitinib Derivatives with Enhanced Mpro Ligand Efficiency and Reduced Cytotoxicity
Molecules · 2023
2
cited
Efficient sampling of free energy landscapes with functions in Sobolev spaces.
Journal of Chemical Physics · 2025
2
cited
Free-Energy Landscapes and Surface Dynamics in Methane Activation on Ni(511) via Machine Learning and Enhanced Sampling
ACS Catalysis · 2025
2
cited
Light-Activated Motion, Geometry- and Confinement-Induced Optical Effects of 2D Platelets in a Nematic Liquid Crystal
2024
1
cited
Microplate Active Migration Emerging From Light‐Induced Phase Transitions in a Nematic Liquid Crystal
Advanced Functional Materials · 2025
Microplate Active Migration Emerging From Light‐Induced Phase Transitions in a Nematic Liquid Crystal (Adv. Funct. Mater. 30/2025)
Advanced Functional Materials · 2025
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