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Daniel J. Mermelstein

Dan Mermelstein

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2020 – today

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2024
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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): 29 (2024)

2010 – 2019

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2018
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Daniel J. Mermelstein:
Improvements and Applications of Alchemical Free Energy, Constant pH and Accelerated Molecular Dynamics Calculations in the AMBER Molecular Dynamics Suite. University of California, San Diego, USA, 2018
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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): 1354-1358 (2018)
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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:
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features. J. Chem. Inf. Model. 58(10): 2043-2050 (2018)

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