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2020 – today
- 2023
[j9]Darren J. Hsu, Hao Lu
, Aditya Kashi, Michael A. Matheson, John Gounley, Feiyi Wang, Wayne Joubert, Jens Glaser:
TwoFold: Highly accurate structure and affinity prediction for protein-ligand complexes from sequences. Int. J. High Perform. Comput. Appl. 37(6): 666-682 (2023)- [j8]Andrew E. Blanchard, Debsindhu Bhowmik, Zachary R. Fox, John Gounley, Jens Glaser, Belinda S. Akpa, Stephan Irle:
Adaptive language model training for molecular design. J. Cheminformatics 15(1): 59 (2023) - [j7]Darren J. Hsu, Russell B. Davidson, Ada Sedova, Jens Glaser:
tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand Docking. J. Chem. Inf. Model. 63(11): 3438-3447 (2023) - 2022
- [j6]Andrew E. Blanchard, John Gounley, Debsindhu Bhowmik, Mayanka Chandra Shekar, Isaac Lyngaas, Shang Gao, Junqi Yin, Aristeidis Tsaris, Feiyi Wang, Jens Glaser:
Language models for the prediction of SARS-CoV-2 inhibitors. Int. J. High Perform. Comput. Appl. 36(5-6): 587-602 (2022) - [j5]Andrew E. Blanchard, Mayanka Chandra Shekar, Shang Gao, John Gounley, Isaac Lyngaas, Jens Glaser, Debsindhu Bhowmik:
Automating Genetic Algorithm Mutations for Molecules Using a Masked Language Model. IEEE Trans. Evol. Comput. 26(4): 793-799 (2022) - 2021
- [j4]Josh Vincent Vermaas, Ada Sedova, Matthew B. Baker, Swen Boehm, David M. Rogers, Jeff Larkin, Jens Glaser, Micholas Dean Smith, Oscar R. Hernandez, Jeremy C. Smith:
Supercomputing Pipelines Search for Therapeutics Against COVID-19. Comput. Sci. Eng. 23(1): 7-16 (2021) - [j3]Jens Glaser, Josh Vincent Vermaas, David M. Rogers, Jeff Larkin, Scott LeGrand, Swen Boehm, Matthew B. Baker, Aaron Scheinberg, Andreas F. Tillack, Mathialakan Thavappiragasam, Ada Sedova, Oscar R. Hernandez:
High-throughput virtual laboratory for drug discovery using massive datasets. Int. J. High Perform. Comput. Appl. 35(5) (2021) - [c1]Jens Glaser, Felipe Aramburú, William Malpica, Benjamín Hernández, Matthew B. Baker, Rodrigo Aramburú:
Scaling SQL to the Supercomputer for Interactive Analysis of Simulation Data. SMC 2021: 327-339 - 2020
- [j2]Atanu Acharya, Rupesh Agarwal, Matthew B. Baker, Jérôme Baudry, Debsindhu Bhowmik, Swen Böhm, Kendall G. Byler, Sam Yen-Chi Chen, Leighton Coates, Connor J. Cooper, Omar Demerdash, Isabella Daidone, John D. Eblen, Sally R. Ellingson, Stefano Forli, Jens Glaser, James C. Gumbart, John Gunnels, Oscar R. Hernandez, Stephan Irle, Daniel W. Kneller, Andrey Kovalevsky, Jeffrey M. Larkin, Travis J. Lawrence, Scott LeGrand, Shih-Hsien Liu, Julie C. Mitchell, Gilchan Park, Jerry M. Parks, Anna Pavlova, Loukas Petridis, Duncan Poole, Line Pouchard, Arvind Ramanathan, David M. Rogers, Diogo Santos-Martins, Aaron Scheinberg, Ada Sedova, Yue Shen, Jeremy C. Smith, Micholas Dean Smith, Carlos Soto, Aristides Tsaris, Mathialakan Thavappiragasam, Andreas F. Tillack, Josh Vincent Vermaas, Van Quan Vuong, Junqi Yin, Shinjae Yoo, Mai Zahran, Laura Zanetti Polzi:
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. J. Chem. Inf. Model. 60(12): 5832-5852 (2020)
2010 – 2019
- 2015
- [j1]Jens Glaser, Trung Dac Nguyen, Joshua A. Anderson, Pak Lui, Filippo Spiga, Jaime A. Millan, David C. Morse, Sharon C. Glotzer:
Strong scaling of general-purpose molecular dynamics simulations on GPUs. Comput. Phys. Commun. 192: 97-107 (2015)
Coauthor Index
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