C5 - Quantum chemistry and atomistic simulations of nucleic acid structures

Project-related Publications

[P1] C. Plett, S. Grimme, A. Hansen*
“Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules”
J. Comput. Chem. 2024, 45, 419–429. DOI: 10.1002/jcc.27248.

[P2] S. Grimme, M. Müller, A. Hansen*
“A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd-block elements up to Z = 86”
J. Chem. Phys. 2023, 158, 124111. DOI: 10.1063/5.0137838.

[P3] H.-J. Werner*, A. Hansen*
“Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA”
J. Chem. Theory Comput. 2023, 19, 7007–7030. DOI: 10.1021/acs.jctc.3c00270.

[P4] J. Gorges, B. Bädorf, S. Grimme, A. Hansen*
“Efficient Computation of the Interaction Energies of Very Large Non-covalently Bound Complexes”
Synlett 2023, 34, 1135–1146. DOI: 10.1055/s-0042-1753141.

[P5] J. Gorges, S. Grimme, A. Hansen*, P. Pracht*
“Towards understanding solvation effects on the conformational entropy of non-rigid molecules”
Phys. Chem. Chem. Phys. 2022, 24, 12249–12259. DOI: 10.1039/D1CP05805C.

[P6] S. Spicher, C. Plett, P. Pracht, A. Hansen, S. Grimme*
“Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods”
J. Chem. Theory Comput. 2022, 18, 3174–3189. DOI: 10.1021/acs.jctc.2c00239.

[P7] S. Schmitz, J. Seibert, K. Ostermeir, A. Hansen*, A.H. Göller, S. Grimme*
“Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures”
J. Phys. Chem. B 2020, 124, 3636–3646. DOI: 10.1021/acs.jpcb.0c00549.

[P8] P. Pracht, F. Bohle, S. Grimme*
“Automated exploration of the low-energy chemical space with fast quantum chemical methods”
Phys. Chem. Chem. Phys. 2020, 22, 7169–7192. DOI: 10.1039/c9cp06869d.

[P9] C. Bannwarth*, S. Ehlert, S. Grimme*
“GFN2-xTB – An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions”
J. Chem. Theory Comput. 2019, 15, 1652–1671. DOI: 10.1021/acs.jctc.8b01176.

[P10] H. Kruse*, A. Mladek, K. Gkionis, A. Hansen, S. Grimme*, J. Sponer*
“Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit”
J. Chem. Theory Comput. 2015, 11, 4972–4991. DOI: 10.1021/acs.jctc.5b00515.