E-LIB Suche - Ergebnisse für: Glaser, Jens

1

TwoFold: Highly accurate structure and affinity prediction ..:

Hsu, Darren J ; Lu, Hao ; Kashi, Aditya...
The International Journal of High Performance Computing Applications. 37 (2023) 6 - p. 666-682 , 2023

Link: https://doi.org/10.1177/..

2

tinyIFD: A High-Throughput Binding Pose Refinement Workflow..:

Hsu, Darren J. ; Davidson, Russell B. ; Sedova, Ada.
Journal of Chemical Information and Modeling. 63 (2023) 11 - p. 3438-3447 , 2023

Link: https://doi.org/10.1021/..

3

Adaptive language model training for molecular design:

Blanchard, Andrew E. ; Bhowmik, Debsindhu ; Fox, Zachary...
Journal of Cheminformatics. 15 (2023) 1 - p. , 2023

Link: https://doi.org/10.1186/..

4

SARS-CoV2 billion-compound docking:

Rogers, David M. ; Agarwal, Rupesh ; Vermaas, Josh V....
Scientific Data. 10 (2023) 1 - p. , 2023

Link: https://doi.org/10.1038/..

5

Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inh..:

Glaser, Jens ; Sedova, Ada ; Galanie, Stephanie...
ACS Pharmacology & Translational Science. 5 (2022) 4 - p. 255-265 , 2022

Link: https://doi.org/10.1021/..

6

Scaling SQL to the Supercomputer for Interactive Analysis o..:

, In: Driving Scientific and Engineering Discoveries Through the Integration of Experiment, Big Data, and Modeling and Simulation; Communications in Computer and Information Science,

Glaser, Jens ; Aramburú, Felipe ; Malpica, William... - p. 327-339 , 2022

Link: https://doi.org/10.1007/..

7

Automating Genetic Algorithm Mutations for Molecules Using ..:

Blanchard, Andrew E. ; Shekar, Mayanka Chandra ; Gao, Shang...
IEEE Transactions on Evolutionary Computation. 26 (2022) 4 - p. 793-799 , 2022

Link: https://doi.org/10.1109/..

8

Language models for the prediction of SARS-CoV-2 inhibitors:

Blanchard, Andrew E ; Gounley, John ; Bhowmik, Debsindhu...
The International Journal of High Performance Computing Applications. 36 (2022) 5-6 - p. 587-602 , 2022

Link: https://doi.org/10.1177/..

9

High-throughput virtual laboratory for drug discovery using..:

Glaser, Jens ; Vermaas, Josh V ; Rogers, David M...
The International Journal of High Performance Computing Applications. 35 (2021) 5 - p. 452-468 , 2021

Link: https://doi.org/10.1177/..

10

Supercomputing Pipelines Search for Therapeutics Against CO..:

Vermaas, Josh Vincent ; Sedova, Ada ; Baker, Matthew B....
Computing in Science & Engineering. 23 (2021) 1 - p. 7-16 , 2021

Link: https://doi.org/10.1109/..

11

The role of complementary shape in protein dimerization:

Gao, Fengyi ; Glaser, Jens ; Glotzer, Sharon C.
Soft Matter. 17 (2021) 31 - p. 7376-7383 , 2021

Link: https://doi.org/10.1039/..

12

Pressure in rigid body molecular dynamics:

Glaser, Jens ; Zha, Xun ; Anderson, Joshua A...
Computational Materials Science. 173 (2020) - p. 109430 , 2020

Link: https://doi.org/10.1016/..

13

Unified memory in HOOMD-blue improves node-level strong sca..:

Glaser, Jens ; Schwendeman, Peter S. ; Anderson, Joshua A..
Computational Materials Science. 173 (2020) - p. 109359 , 2020

Link: https://doi.org/10.1016/..

14

HOOMD-blue: A Python package for high-performance molecular..:

Anderson, Joshua A. ; Glaser, Jens ; Glotzer, Sharon C.
Computational Materials Science. 173 (2020) - p. 109363 , 2020

Link: https://doi.org/10.1016/..

15

Using depletion to control colloidal crystal assemblies of ..:

Karas, Andrew S. ; Glaser, Jens ; Glotzer, Sharon C.
Soft Matter. 12 (2016) 23 - p. 5199-5204 , 2016

Link: https://doi.org/10.1039/..