Jacob Kongsted

14 papers Journal 14
YearRankTypeTitle / Venue / Authors
2026 J jnl
Rapid Parallel Virtual Screening Aids the Discovery of Novel P-Glycoprotein Inhibitors.
J. Chem. Inf. Model.
Laust Moesgaard, Konrad Pakula, Carsten Uhd Nielsen, Jacob Kongsted
2024 J jnl
Introducing SpaceGA: A Search Tool to Accelerate Large Virtual Screenings of Combinatorial Libraries.
J. Chem. Inf. Model.
Laust Moesgaard, Jacob Kongsted
2020 J jnl
Modeling the Sterol-Binding Domain of Aster-A Provides Insight into Its Multiligand Specificity.
J. Chem. Inf. Model.
Laust Moesgaard, Peter Reinholdt, Daniel Wüstner, Jacob Kongsted
2017 J jnl
An averaged polarizable potential for multiscale modeling in phospholipid membranes.
J. Comput. Chem.
Sarah Witzke, Nanna Holmgaard List, Jógvan Magnus H. Olsen, Casper Steinmann, Michael Petersen, Maarten T. P. Beerepoot, Jacob Kongsted
2017 J jnl
Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model.
J. Comput. Chem.
Dalibor Hrsak, Jógvan Magnus H. Olsen, Jacob Kongsted
2016 J jnl
Multipole moments for embedding potentials: Exploring different atomic allocation algorithms.
J. Comput. Chem.
Morten S. Nørby, Jógvan Magnus H. Olsen, Jacob Kongsted, Hans Jorgen Aagard Jensen
2016 J jnl
Revealing Nucleic Acid Mutations Using Förster Resonance Energy Transfer-Based Probes.
Sensors
Nina P. L. Junager, Jacob Kongsted, Kira Astakhova
2014 J jnl
Basis set error estimation for DFT calculations of electronic g-tensors for transition metal complexes.
J. Comput. Chem.
Morten N. Pedersen, Erik D. Hedegård, Jacob Kongsted
2012 J jnl
On the importance of excited state dynamic response electron correlation in polarizable embedding methods.
J. Comput. Chem.
Janus Juul Eriksen, Stephan P. A. Sauer, Kurt V. Mikkelsen, Hans Jorgen Aagard Jensen, Jacob Kongsted
2011 J jnl
Computational protocols for prediction of solute NMR relative chemical shifts. A case study of L-tryptophan in aqueous solution.
J. Comput. Chem.
Janus Juul Eriksen, Jógvan Magnus H. Olsen, Kestutis Aidas, Hans Ågren, Kurt V. Mikkelsen, Jacob Kongsted
2011 J jnl
The coupling constant polarizability and hyperpolarizabilty of
J. Comput. Chem.
Hanna Kjær, Stephan P. A. Sauer, Jacob Kongsted
2009 J jnl
An improved method to predict the entropy term with the MM/PBSA approach.
J. Comput. Aided Mol. Des.
Jacob Kongsted, Ulf Ryde
2009 J jnl
How accurate are continuum solvation models for drug-like molecules?
J. Comput. Aided Mol. Des.
Jacob Kongsted, Pär Söderhjelm, Ulf Ryde
2007 J jnl
Modelling spectroscopic properties of large molecular systems. The combined Density Functional Theory/Molecular Mechanics approach.
J. Comput. Methods Sci. Eng.
Kestutis Aidas, Kurt V. Mikkelsen, Jacob Kongsted