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2020 – today
- 2020
[j12]Laust Moesgaard
, Peter Reinholdt, Daniel Wüstner, Jacob Kongsted:
Modeling the Sterol-Binding Domain of Aster-A Provides Insight into Its Multiligand Specificity. J. Chem. Inf. Model. 60(4): 2268-2281 (2020)
2010 – 2019
- 2017
- [j11]Sarah Witzke, Nanna Holmgaard List, Jógvan Magnus H. Olsen, Casper Steinmann, Michael Petersen, Maarten T. P. Beerepoot, Jacob Kongsted:
An averaged polarizable potential for multiscale modeling in phospholipid membranes. J. Comput. Chem. 38(9): 601-611 (2017) - [j10]Dalibor Hrsak, Jógvan Magnus H. Olsen, Jacob Kongsted:
Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model. J. Comput. Chem. 38(24): 2108-2117 (2017) - 2016
- [j9]Morten S. Nørby, Jógvan Magnus H. Olsen, Jacob Kongsted, Hans Jorgen Aagard Jensen:
Multipole moments for embedding potentials: Exploring different atomic allocation algorithms. J. Comput. Chem. 37(20): 1887-1896 (2016) - [j8]Nina P. L. Junager, Jacob Kongsted, Kira Astakhova:
Revealing Nucleic Acid Mutations Using Förster Resonance Energy Transfer-Based Probes. Sensors 16(8): 1173 (2016) - 2014
- [j7]Morten N. Pedersen, Erik D. Hedegård, Jacob Kongsted:
Basis set error estimation for DFT calculations of electronic g-tensors for transition metal complexes. J. Comput. Chem. 35(25): 1809-1814 (2014) - 2012
- [j6]Janus Juul Eriksen, Stephan P. A. Sauer, Kurt V. Mikkelsen, Hans Jorgen Aagard Jensen, Jacob Kongsted:
On the importance of excited state dynamic response electron correlation in polarizable embedding methods. J. Comput. Chem. 33(25): 2012-2022 (2012) - 2011
- [j5]Janus Juul Eriksen, Jógvan Magnus H. Olsen, Kestutis Aidas, Hans Ågren, Kurt V. Mikkelsen, Jacob Kongsted:
Computational protocols for prediction of solute NMR relative chemical shifts. A case study of L-tryptophan in aqueous solution. J. Comput. Chem. 32(13): 2853-2864 (2011) - [j4]Hanna Kjær, Stephan P. A. Sauer, Jacob Kongsted:
The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin-spin coupling constant polarizability/reaction field approach to solvation. J. Comput. Chem. 32(15): 3168-3174 (2011)
2000 – 2009
- 2009
- [j3]Jacob Kongsted, Ulf Ryde:
An improved method to predict the entropy term with the MM/PBSA approach. J. Comput. Aided Mol. Des. 23(2): 63-71 (2009) - [j2]Jacob Kongsted, Pär Söderhjelm, Ulf Ryde:
How accurate are continuum solvation models for drug-like molecules? J. Comput. Aided Mol. Des. 23(7): 395-409 (2009) - 2007
- [j1]Kestutis Aidas, Kurt V. Mikkelsen, Jacob Kongsted:
Modelling spectroscopic properties of large molecular systems. The combined Density Functional Theory/Molecular Mechanics approach. J. Comput. Methods Sci. Eng. 7(2): 135-158 (2007)
Coauthor Index
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