Daan P. Geerke
Orcid: 0000-0002-5262-6166
According to our database1,
Daan P. Geerke
authored at least 16 papers
between 2005 and 2023.
Collaborative distances:
Collaborative distances:
Timeline
Legend:
Book In proceedings Article PhD thesis Dataset OtherLinks
Online presence:
On csauthors.net:
Bibliography
2023
J. Comput. Aided Mol. Des., August, 2023
2019
A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1-Ligand Binding Free Energy Calculation.
J. Chem. Inf. Model., 2019
Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach.
Algorithms Mol. Biol., 2019
2018
Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2.
J. Comput. Aided Mol. Des., 2018
Multiple-Choice Knapsack for Assigning Partial Atomic Charges in Drug-Like Molecules.
Proceedings of the 18th International Workshop on Algorithms in Bioinformatics, 2018
2017
Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors.
J. Chem. Inf. Model., September, 2017
J. Cheminformatics, 2017
A systematic approach to calibrate a transferable polarizable force field parameter set for primary alcohols.
J. Comput. Chem., 2017
2013
2012
Free Energy Calculations Give Insight into the Stereoselective Hydroxylation of α-Ionones by Engineered Cytochrome P450 BM3 Mutants.
J. Chem. Inf. Model., 2012
J. Comput. Chem., 2012
Proceedings of the Research in Computational Molecular Biology, 2012
2009
On the direct calculation of the free energy of quantization for molecular systems in the condensed phase.
J. Comput. Chem., 2009
2006
Molecular dynamics simulations of liquid methanol and methanol-water mixtures with polarizable models.
J. Comput. Chem., 2006
2005
Oxidative addition of the ethane C-C bond to Pd. An <i>ab initio</i> benchmark and DFT validation study.
J. Comput. Chem., 2005