Nico P. E. Vermeulen

Publication Activity (10 Years)

Years Active: 1993-2019
Publications (10 Years): 4

Top Topics

Automated Analysis

Human Interaction

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

J. Comput. Aided Mol. Des.

Publications

Eko Aditya Rifai, Marc van Dijk, Nico P. E. Vermeulen, Arry Yanuar, Daan P. Geerke
A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1-Ligand Binding Free Energy Calculation. J. Chem. Inf. Model. 59 (9) (2019)
Eko Aditya Rifai, Marc van Dijk, Nico P. E. Vermeulen, Daan P. Geerke
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. 32 (1) (2018)
Marc van Dijk, Antonius ter Laak, Jörg D. Wichard, Luigi Capoferri, Nico P. E. Vermeulen, Daan P. Geerke
Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors. J. Chem. Inf. Model. 57 (9) (2017)
Luigi Capoferri, Marc van Dijk, Ariën S. Rustenburg, Tsjerk A. Wassenaar, Derk P. Kooi, Eko Aditya Rifai, Nico P. E. Vermeulen, Daan P. Geerke
eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations. J. Cheminformatics 9 (1) (2017)
Stephanie B. A. De Beer, Harini Venkataraman, Daan P. Geerke, Chris Oostenbrink, Nico P. E. Vermeulen
Free Energy Calculations Give Insight into the Stereoselective Hydroxylation of α-Ionones by Engineered Cytochrome P450 BM3 Mutants. J. Chem. Inf. Model. 52 (8) (2012)
Stephanie B. A. De Beer, Alice Glättli, Johannes Hutzler, Nico P. E. Vermeulen, Chris Oostenbrink
Molecular dynamics simulations and free energy calculations on the enzyme 4-hydroxyphenylpyruvate dioxygenase. J. Comput. Chem. 32 (10) (2011)
Poongavanam Vasanthanathan, Jozef Hritz, Olivier Taboureau, Lars Olsen, Flemming Steen Jørgensen, Nico P. E. Vermeulen, Chris Oostenbrink
Virtual Screening and Prediction of Site of Metabolism for Cytochrome P450 1A2 Ligands. J. Chem. Inf. Model. 49 (1) (2009)
Eva Stjernschantz, John Marelius, Carmen Medina, Micael Jacobsson, Nico P. E. Vermeulen, Chris Oostenbrink
Are Automated Molecular Dynamics Simulations and Binding Free Energy Calculations Realistic Tools in Lead Optimization? An Evaluation of the Linear Interaction Energy (LIE) Method. J. Chem. Inf. Model. 46 (5) (2006)
Marcel J. de Groot, Remco W. A. Havenith, H. Maarten Vinkers, Renate Zwaans, Nico P. E. Vermeulen, Joop H. van Lenthe
Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450s. J. Comput. Aided Mol. Des. 12 (2) (1998)
Lucien M. H. Koymans, Nico P. E. Vermeulen, Allard Baarslag, Gabriëlle M. Donné-Op den Kelder
A preliminary 3D model for cytochrome P450 2D6 constructed by homology model building. J. Comput. Aided Mol. Des. 7 (3) (1993)