Last Updated: 09/26/2026
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Found 8 publications
Correction: The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case study.
Journal: Physical chemistry chemical physics : PCCP
Published: March 12, 2026
Addressing Long-Standing Challenges in Computational Enzymology With Large QM-Cluster Models of the [Ni, Fe]-Hydrogenase Proton Transfer.
Journal: Journal of computational chemistry
Published: July 11, 2025
The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case study.
Journal: Physical chemistry chemical physics : PCCP
Published: April 15, 2024
Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutase.
Journal: The Journal of chemical physics
Published: February 15, 2023
Quality-of-life outcomes and risk prediction for patients randomized to nivolumab plus ipilimumab vs nivolumab on LungMAP-S1400I.
Journal: Journal of the National Cancer Institute
Published: October 17, 2022
Cheminformatic quantum mechanical enzyme model design: A catechol-O-methyltransferase case study.
Journal: Biophysical journal
Published: March 26, 2021
Quantifying Inter-Residue Contacts through Interaction Energies.
Journal: Journal of chemical information and modeling
Published: November 23, 2019
A transition state "trapped"? QM-cluster models of engineered threonyl-tRNA synthetase.
Journal: Organic & biomolecular chemistry
Published: April 20, 2018
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Last Updated: 09/26/2026