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- 2025
-
Mark
Reproducibility of QM/MM Calculations for the SARS-CoV-2 Main Protease
Sun, Xiaoli LU and Ryde, Ulf LU
(2025)
In Journal of Chemical Theory and Computation
21(15).
p.7711-7723
- Contribution to journal › Article
-
Mark
Validation of a Coarse-Grained Martini 3 Model for Molecular Oxygen
- Contribution to journal › Article
-
Mark
Universal Framework for Multiconfigurational DFT
- Contribution to journal › Article
- 2024
-
Mark
Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale
Scott, Mikael LU ; Rodrigues, Gabriel L.S. LU ; Li, Xin and Delcey, Mickael G. LU
(2024)
In Journal of Chemical Theory and Computation
20(6).
- Contribution to journal › Article
-
Mark
Exploring the Role of Globular Domain Locations on an Intrinsically Disordered Region of p53 : A Molecular Dynamics Investigation
Bakker, Michael J. LU ; Sørensen, Henrik V. LU and Skepö, Marie LU
(2024)
In Journal of Chemical Theory and Computation
20(3).
p.1423-1433
- Contribution to journal › Article
-
Mark
B-Spline Solution of the Two-Center Dirac Equation in the Electronic Continuum for Relativistic Molecular Photoionization
- Contribution to journal › Article
-
Mark
Exploring the Functional Landscape of the p53 Regulatory Domain : The Stabilizing Role of Post-Translational Modifications
Bakker, Michael J. LU ; Svensson, Oskar LU ; So̷rensen, Henrik V. LU and Skepö, Marie LU
(2024)
In Journal of Chemical Theory and Computation
20(14).
p.5842-5853
- Contribution to journal › Article
- 2023
-
Mark
Free-Energy Landscape and Rate Estimation of the Aromatic Ring Flips in Basic Pancreatic Trypsin Inhibitors Using Metadynamics
- Contribution to journal › Article
-
Mark
Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment
Scott, Mikael LU and Delcey, Mickael G LU
(2023)
In Journal of Chemical Theory and Computation
19(17).
p.5924-5937
- Contribution to journal › Article
-
Mark
Complete Active Space Methods for NISQ Devices : The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
De Gracia Triviño, Juan Angel ; Delcey, Mickael G. LU
and Wendin, Göran
(2023)
In Journal of Chemical Theory and Computation
19(10).
p.2863-2872
- Contribution to journal › Article