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Physical Chemistry Chemical Physics : PCCP
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November 27, 2023
Expanded ensemble predictions of absolute binding free energies in the SAMPL9 host-guest challenge
Matthew F D Hurley, Robert M Raddi, Jason G Pattis, et al.
Journal of Chemical Information and Modeling
|
June 3, 2025
Simple Method to Optimize the Spacing and Number of Alchemical Intermediates in Expanded Ensemble Free Energy Calculations
Dylan Novack, Robert M Raddi, Si Zhang, et al.
Journal of Chemical Information and Modeling
|
June 14, 2021
Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in Solution
Matthew F D Hurley, Justin D Northrup, Yunhui Ge, et al.
Journal of the American Chemical Society
|
February 12, 2019
Fluorinated Aromatic Monomers as Building Blocks To Control α-Peptoid Conformation and Structure
Diana Gimenez, Guangfeng Zhou, Matthew F D Hurley, et al.
Expert Opinion on Drug Discovery
|
June 15, 2021
Assigning confidence to molecular property prediction
AkshatKumar Nigam, Robert Pollice, Matthew F D Hurley, et al.
The Journal of Organic Chemistry
|
February 26, 2021
Metal-Binding Q-Proline Macrocycles
Justin D Northrup, Jesse A Wiener, Matthew F D Hurley, et al.
Nature Chemistry
|
May 25, 2021
SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome
Maxwell I Zimmerman, Justin R Porter, Michael D Ward, et al.
Biorxiv : the Preprint Server for Biology
|
July 9, 2020
SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome
Maxwell I Zimmerman, Justin R Porter, Michael D Ward, et al.
Biorxiv : the Preprint Server for Biology
|
October 24, 2023
Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors
AkshatKumar Nigam, Matthew F D Hurley, Fengling Li, et al.
Science (New York, N.Y.)
|
November 9, 2023
Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Melissa L Boby, Daren Fearon, Matteo Ferla, et al.
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of 1
Search research articles
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Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
Physical Chemistry Chemical Physics : PCCP
|
November 27, 2023
Expanded ensemble predictions of absolute binding free energies in the SAMPL9 host-guest challenge
Matthew F D Hurley, Robert M Raddi, Jason G Pattis, et al.
Journal of Chemical Information and Modeling
|
June 3, 2025
Simple Method to Optimize the Spacing and Number of Alchemical Intermediates in Expanded Ensemble Free Energy Calculations
Dylan Novack, Robert M Raddi, Si Zhang, et al.
Journal of Chemical Information and Modeling
|
June 14, 2021
Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in Solution
Matthew F D Hurley, Justin D Northrup, Yunhui Ge, et al.
Journal of the American Chemical Society
|
February 12, 2019
Fluorinated Aromatic Monomers as Building Blocks To Control α-Peptoid Conformation and Structure
Diana Gimenez, Guangfeng Zhou, Matthew F D Hurley, et al.
Expert Opinion on Drug Discovery
|
June 15, 2021
Assigning confidence to molecular property prediction
AkshatKumar Nigam, Robert Pollice, Matthew F D Hurley, et al.
The Journal of Organic Chemistry
|
February 26, 2021
Metal-Binding Q-Proline Macrocycles
Justin D Northrup, Jesse A Wiener, Matthew F D Hurley, et al.
Nature Chemistry
|
May 25, 2021
SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome
Maxwell I Zimmerman, Justin R Porter, Michael D Ward, et al.
Biorxiv : the Preprint Server for Biology
|
July 9, 2020
SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome
Maxwell I Zimmerman, Justin R Porter, Michael D Ward, et al.
Biorxiv : the Preprint Server for Biology
|
October 24, 2023
Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors
AkshatKumar Nigam, Matthew F D Hurley, Fengling Li, et al.
Science (New York, N.Y.)
|
November 9, 2023
Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Melissa L Boby, Daren Fearon, Matteo Ferla, et al.
Page
of 1