Nico P. E. Vermeulen - researchr alias

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Viewing Publication 1 - 10 from 10

2019

A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1-Ligand Binding Free Energy CalculationEko Aditya Rifai, Marc van Dijk, Nico P. E. Vermeulen, Arry Yanuar, Daan P. Geerke. jcisd, 59(9):4018-4033, 2019. [doi]

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 2Eko A. Rifai, Marc van Dijk, Nico P. E. Vermeulen, Daan P. Geerke. jcamd, 32(1):239-249, 2018. [doi]

2017

2012

Free Energy Calculations Give Insight into the Stereoselective Hydroxylation of α-Ionones by Engineered Cytochrome P450 BM3 MutantsStephanie B. A. De Beer, Harini Venkataraman, Daan P. Geerke, Chris Oostenbrink, Nico P. E. Vermeulen. jcisd, 52(8):2139-2148, 2012. [doi]

2011

Molecular dynamics simulations and free energy calculations on the enzyme 4-hydroxyphenylpyruvate dioxygenaseStephanie B. A. De Beer, Alice Glättli, Johannes Hutzler, Nico P. E. Vermeulen, Chris Oostenbrink. jcc, 32(10):2160-2169, 2011. [doi]

2009

Virtual Screening and Prediction of Site of Metabolism for Cytochrome P450 1A2 LigandsPoongavanam Vasanthanathan, Jozef Hritz, Olivier Taboureau, Lars Olsen, Flemming Steen Jørgensen, Nico P. E. Vermeulen, Chris Oostenbrink. jcisd, 49(1):43-52, 2009. [doi]

2006

Are Automated Molecular Dynamics Simulations and Binding Free Energy Calculations Realistic Tools in Lead Optimization? An Evaluation of the Linear Interaction Energy (LIE) MethodEva Stjernschantz, John Marelius, Carmen Medina, Micael Jacobsson, Nico P. E. Vermeulen, Chris Oostenbrink. jcisd, 46(5):1972-1983, 2006. [doi]

1998

Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450sMarcel J. de Groot, Remco W. A. Havenith, H. Maarten Vinkers, Renate Zwaans, Nico P. E. Vermeulen, Joop H. van Lenthe. jcamd, 12(2):183-193, 1998. [doi]

1993

A preliminary 3D model for cytochrome P450 2D6 constructed by homology model buildingLucien M. H. Koymans, Nico P. E. Vermeulen, Allard Baarslag, Gabriëlle M. Donné-Op den Kelder. jcamd, 7(3):281-289, 1993.

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