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Shujie Fan
ORCID
Publication Activity (10 Years)
Years Active: 2019-2021
Publications (10 Years): 3
Top Topics
Gradient Field
Force Field
Shape Parameters
Active Contours
Top Venues
J. Comput. Aided Mol. Des.
SciPy
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Publications
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Shujie Fan
,
Hristo Nedev
,
Ranjit Vijayan
,
Bogdan I. Iorga
,
Oliver Beckstein
Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules.
J. Comput. Aided Mol. Des.
35 (7) (2021)
Shujie Fan
,
Bogdan I. Iorga
,
Oliver Beckstein
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.
34 (5) (2020)
Shujie Fan
,
Max Linke
,
Ioannis Paraskevakos
,
Richard J. Gowers
,
Michael Gecht
,
Oliver Beckstein
PMDA - Parallel Molecular Dynamics Analysis.
SciPy
(2019)