Shujie Fan

According to our database, Shujie Fan authored at least 3 papers between 2019 and 2021.

Collaborative distances:

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

2021

Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules.

Shujie Fan, Hristo Nedev, Ranjit Vijayan, Bogdan I. Iorga, Oliver Beckstein

J. Comput. Aided Mol. Des., 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.

Shujie Fan, Bogdan I. Iorga, Oliver Beckstein

J. Comput. Aided Mol. Des., 2020

2019

PMDA - Parallel Molecular Dynamics Analysis.

Shujie Fan, Max Linke, Ioannis Paraskevakos, Richard J. Gowers, Michael Gecht, Oliver Beckstein

Proceedings of the 18th Python in Science Conference 2019 (SciPy 2019), Austin, Texas, July 8, 2019