Ariën S. Rustenburg

According to our database, Ariën S. Rustenburg authored at least 5 papers between 2016 and 2021.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2021

Overview of the SAMPL6 pK_a challenge: evaluating small molecule microscopic and macroscopic pK_a predictions.

Mehtap Isik, Ariën S. Rustenburg, Andrea Rizzi, Marilyn R. Gunner, David L. Mobley, John D. Chodera

J. Comput. Aided Mol. Des., 2021

2020

Standard state free energies, not pK_as, are ideal for describing small molecule protonation and tautomeric states.

Marilyn R. Gunner, Taichi Murakami, Ariën S. Rustenburg, Mehtap Isik, John D. Chodera

J. Comput. Aided Mol. Des., 2020

2018

pK a measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments.

Mehtap Isik, Dorothy Levorse, Ariën S. Rustenburg, Ikenna E. Ndukwe, Heather Wang, Xiao Wang, Mikhail Y. Reibarkh, Gary E. Martin, Alexey A. Makarov, David L. Mobley, Timothy Rhodes, John D. Chodera

J. Comput. Aided Mol. Des., 2018

2017

eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations.

Luigi Capoferri, Marc van Dijk, Ariën S. Rustenburg, Tsjerk A. Wassenaar, Derk P. Kooi, Eko Aditya Rifai, Nico P. E. Vermeulen, Daan P. Geerke

J. Cheminformatics, 2017

2016

Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge.

Ariën S. Rustenburg, Justin Dancer, Baiwei Lin, Jianwen A. Feng, Daniel F. Ortwine, David L. Mobley, John D. Chodera

J. Comput. Aided Mol. Des., 2016