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Disambiguation of "Geerke, Daan P."

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Multiple-Choice Knapsack for Assigning Partial Atomic Charges in Drug-Like Molecules.

, , , , , and . WABI, volume 113 of LIPIcs, page 16:1-16:13. Schloss Dagstuhl - Leibniz-Zentrum für Informatik, (2018)

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Daan Christiaens

Christiane Daanay

Haino Geerke

David Pieter Geerke

Lina Elisabeth Geerke

 

Other publications of authors with the same name

A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1-Ligand Binding Free Energy Calculation., , , , and . J. Chem. Inf. Model., 59 (9): 4018-4033 (2019)On the direct calculation of the free energy of quantization for molecular systems in the condensed phase., , , and . J. Comput. Chem., 30 (4): 514-523 (2009)Multiple-Choice Knapsack for Assigning Partial Atomic Charges in Drug-Like Molecules., , , , , and . WABI, volume 113 of LIPIcs, page 16:1-16:13. Schloss Dagstuhl - Leibniz-Zentrum für Informatik, (2018)Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors., , , , , and . J. Chem. Inf. Model., 57 (9): 2294-2308 (September 2017)Molecular dynamics simulations of liquid methanol and methanol-water mixtures with polarizable models., , , and . J. Comput. Chem., 27 (13): 1494-1504 (2006)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., , , and . J. Comput. Aided Mol. Des., 32 (1): 239-249 (2018)A systematic approach to calibrate a transferable polarizable force field parameter set for primary alcohols., , , and . J. Comput. Chem., 38 (8): 508-517 (2017)Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study., , , , and . J. Comput. Chem., 26 (10): 1006-1020 (2005)Free Energy Calculations Give Insight into the Stereoselective Hydroxylation of α-Ionones by Engineered Cytochrome P450 BM3 Mutants., , , , and . Journal of Chemical Information and Modeling, 52 (8): 2139-2148 (2012)The GROMOS software for biomolecular simulation: GROMOS05., , , , , , , , , and 3 other author(s). J. Comput. Chem., 26 (16): 1719-1751 (2005)