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2019
Mark OpenMolcas : From Source Code to Insight
Fdez. Galván, Ignacio ; Vacher, Morgane ; Alavi, Ali ; Angeli, Celestino ; Aquilante, Francesco ^LU ; Autschbach, Jochen ; Bao, Jie J. ; Bokarev, Sergey I. ; Bogdanov, Nikolay A. and Carlson, Rebecca K. , et al. (2019) In Journal of Chemical Theory and Computation 15(11). p.5925-5964
- Contribution to journal › Scientific review
Mark Local Grand Canonical Monte Carlo Simulation Method for Confined Fluids
Vo, Phuong ; Lu, Hongduo ^LU ; Ma, Ke ; Forsman, Jan ^LU and Woodward, Clifford E. (2019) In Journal of Chemical Theory and Computation 15(12). p.6944-6957
- Contribution to journal › Article
Mark Evaluating Models of Varying Complexity of Crowded Intrinsically Disordered Protein Solutions against SAXS
Fagerberg, Eric ^LU ; Lenton, Samuel ^LU and Skepö, Marie ^LU (2019) In Journal of Chemical Theory and Computation 15(12). p.6968-6983
- Contribution to journal › Article
Mark Temperature Dependence of Intrinsically Disordered Proteins in Simulations : What are We Missing?
Jephthah, S. ^LU ; Staby, L. ; Kragelund, B. B. and Skepö, M. ^LU (2019) In Journal of Chemical Theory and Computation 15(4). p.2672-2683
- Contribution to journal › Article
2018
Mark Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations
Wang, Meiting ; Mei, Ye and Ryde, Ulf ^LU (2018) In Journal of Chemical Theory and Computation 14. p.6613-6613
- Contribution to journal › Article
Mark Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations
Ryde, Ulf ^LU ; Olsson, Martin ^LU and Steinmann, Casper (2018) In Journal of Chemical Theory and Computation 14. p.3228-3228
- Contribution to journal › Article
Mark Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
Cao, Lili ^LU ; Caldararu, Octav ^LU and Ryde, Ulf ^LU (2018) In Journal of Chemical Theory and Computation 14(12). p.6653-6678
- Contribution to journal › Article
2017
Mark Optimized long-range corrected density functionals for electronic and optical properties of bare and ligated CdSe quantum dots
Bokareva, O. S. ; Shibl, M. F. ; Al-Marri, Mohammed J. ; Pullerits, T. ^LU and Kühn, O (2017) In Journal of Chemical Theory and Computation 13(1). p.110-116
- Contribution to journal › Article
Mark Comparison of QM/MM Methods To Obtain Ligand-Binding Free Energies
Olsson, Martin A. ^LU and Ryde, Ulf ^LU (2017) In Journal of Chemical Theory and Computation 13(5). p.2245-2253
- Contribution to journal › Article
Mark How Many Conformations Need to Be Sampled to Obtain Converged QM/MM Energies? the Curse of Exponential Averaging
Ryde, Ulf ^LU (2017) In Journal of Chemical Theory and Computation 13(11). p.5745-5752
- Contribution to journal › Article

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