Daniel J. Mermelstein

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 2

Top Topics

Molecular Dynamics

Gpu Accelerated

Virtual Screening

Optimal Assignment

Top Venues

J. Comput. Chem.

J. Comput. Aided Mol. Des.

Publications

Daniel K. Gehlhaar, Daniel J. Mermelstein
FitScore: a fast machine learning-based score for 3D virtual screening enrichment. J. Comput. Aided Mol. Des. 38 (1) (2024)
Daniel J. Mermelstein, Charles Lin, Gard Nelson, Rachael Kretsch, James Andrew McCammon, Ross C. Walker
Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics package. J. Comput. Chem. 39 (19) (2018)