Shujie Fan

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 · Journal of Computer-Aided Molecular Design · 2020 · 61 citations · Full text

Natural Sciences, Chemistry, Physics +17

Zinc binding alters the conformational dynamics and drives the transport cycle of the cation diffusion facilitator YiiP

Maria Lopez-Redondo, Shujie Fan, Akiko Koide et al. · The Journal of General Physiology · 2021 · 28 citations · Full text

Life Sciences, Biochemistry, Molecular Biology +17

PMDA - Parallel Molecular Dynamics Analysis

Shujie Fan, Max Linke, Ioannis Paraskevakos et al. · Proceedings of the Python in Science Conferences · 2019 · 16 citations · Full text

Computing, Computer Science, High-performance Computing +12

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

Shujie Fan, Hristo Nedev, Ranjit Vijayan et al. · Journal of Computer-Aided Molecular Design · 2021 · 15 citations · Full text

Natural Sciences, Chemistry, Physics +15

Charge Scaling Force Field for Biologically Relevant Ions Utilizing a Global Optimization Method

Shujie Fan, Philip E. Mason, Víctor Cruces Chamorro et al. · Journal of Chemical Theory and Computation · 2025 · 14 citations · Full text

Natural Sciences, Biophysics, Chemistry +15