Oliver Beckstein
Orcid: 0000-0003-1340-0831
According to our database1,
Oliver Beckstein
authored at least 20 papers
between 2011 and 2021.
Collaborative distances:
Collaborative distances:
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Online presence:
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on orcid.org
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on github.com
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Bibliography
2021
Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules.
J. Comput. Aided Mol. Des., 2021
MPI-parallel Molecular Dynamics Trajectory Analysis with the H5MD Format in the MDAnalysis Python Package.
Proceedings of the 20th Python in Science Conference 2021 (SciPy 2021), Virtual Conference, July 12, 2021
2020
Prediction of octanol-water partition coefficients for the SAMPL6-log P molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields.
J. Comput. Aided Mol. Des., 2020
Concurr. Comput. Pract. Exp., 2020
2019
Correction: Path Similarity Analysis: A Method for Quantifying Macromolecular Pathways.
PLoS Comput. Biol., 2019
Proceedings of the 18th Python in Science Conference 2019 (SciPy 2019), Austin, Texas, July 8, 2019
Learning Everywhere: Pervasive Machine Learning for Effective High-Performance Computation.
Proceedings of the IEEE International Parallel and Distributed Processing Symposium Workshops, 2019
2018
SAMPL6: calculation of macroscopic pK a values from ab initio quantum mechanical free energies.
J. Comput. Aided Mol. Des., 2018
Proceedings of the 47th International Conference on Parallel Processing, 2018
2017
Ligandbook: an online repository for small and drug-like molecule force field parameters.
Bioinform., 2017
Proceedings of the 16th Python in Science Conference 2017, 2017
2016
Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field.
J. Comput. Aided Mol. Des., 2016
MDAnalysis: A Python Package for the Rapid Analysis of Molecular Dynamics Simulations.
Proceedings of the 15th Python in Science Conference 2016 (SciPy 2016), Austin, Texas, July 11, 2016
Proceedings of the 15th Python in Science Conference 2016 (SciPy 2016), Austin, Texas, July 11, 2016
2015
PLoS Comput. Biol., 2015
2014
Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field.
J. Comput. Aided Mol. Des., 2014
2012
Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field.
J. Comput. Aided Mol. Des., 2012
2011
J. Comput. Chem., 2011
J. Comput. Chem., 2011