M. Bieniek

VECMAtk: A Scalable Verification, Validation and Uncertainty Quantification toolkit for Scientific Simulations

Derek Groen, Hamid Arabnejad, Vytautas Jancauskas et al. · 2020 · 27 citations

TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing

M. Bieniek, Agastya P. Bhati, Shunzhou Wan et al. · Journal of Chemical Theory and Computation · 2021 · 24 citations · Full text

Engineering, Partial Ring Morphing, Enhanced Sampling +19

Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand–Protein Interactions and Allostery in SARS-CoV-2 Targets

Agastya P. Bhati, Art Hoti, Andrew Potterton et al. · Journal of Chemical Theory and Computation · 2023 · 21 citations · Full text

Molecular Biology, Molecular Dynamics Trajectories, Molecular Dynamics +19

Photonic Integrated Interrogator for Monitoring the Patient Condition during MRI Diagnosis

Mateusz Słowikowski, Andrzej Kaźmierczak, Stanisław Stopiński et al. · Sensors · 2021 · 18 citations · Full text

Photonic Sensor, Medical Monitoring, Medical Electronics +26

Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein–Ligand Binding Free Energies

Johannes Karwounopoulos, M. Bieniek, Zhiyi Wu et al. · Journal of Chemical Theory and Computation · 2025 · 16 citations