Daniel J. Mermelstein

According to our database, Daniel J. Mermelstein authored at least 4 papers between 2018 and 2024.

Collaborative distances:

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

2024

FitScore: a fast machine learning-based score for 3D virtual screening enrichment.

Daniel K. Gehlhaar, Daniel J. Mermelstein

J. Comput. Aided Mol. Des., December, 2024

2018

Improvements and Applications of Alchemical Free Energy, Constant pH and Accelerated Molecular Dynamics Calculations in the AMBER Molecular Dynamics Suite.

Daniel J. Mermelstein

PhD thesis, 2018

GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features.

Tai-Sung Lee, David S. Cerutti, Dan Mermelstein, Charles Lin, Scott LeGrand, Timothy J. Giese, Adrian E. Roitberg, David A. Case, Ross C. Walker, Darrin M. York

J. Chem. Inf. Model., 2018

Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics package.

Daniel J. Mermelstein, Charles Lin, Gard Nelson, Rachael Kretsch, James Andrew McCammon, Ross C. Walker

J. Comput. Chem., 2018