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Repository of molecular dynamics simulations

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1,234 simulations

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1,234 simulations

Folding@home molecular dynamics simulations of Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot; project 13433, run 115
John D. Chodera
This dataset contains all-atom molecular dynamics simulations starting from Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main viral protease (Mpro, 3CLpro) from the COVID Moonshot simulated on Folding@home with gromacs. All X-ray structures come from the XChem Fragalysis platform as of 2020-12-21. These structures are linked to activity data on the COVID Moonshot Structures browser.
No structurePublished 12 Jul 2023
Folding@home molecular dynamics simulations of Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot; project 13433, run 114
John D. Chodera
This dataset contains all-atom molecular dynamics simulations starting from Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main viral protease (Mpro, 3CLpro) from the COVID Moonshot simulated on Folding@home with gromacs. All X-ray structures come from the XChem Fragalysis platform as of 2020-12-21. These structures are linked to activity data on the COVID Moonshot Structures browser.
No structurePublished 12 Jul 2023
Folding@home molecular dynamics simulations of Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot; project 13433, run 113
John D. Chodera
This dataset contains all-atom molecular dynamics simulations starting from Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main viral protease (Mpro, 3CLpro) from the COVID Moonshot simulated on Folding@home with gromacs. All X-ray structures come from the XChem Fragalysis platform as of 2020-12-21. These structures are linked to activity data on the COVID Moonshot Structures browser.
No structurePublished 12 Jul 2023
Folding@home molecular dynamics simulations of Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot; project 13433, run 112
John D. Chodera
This dataset contains all-atom molecular dynamics simulations starting from Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main viral protease (Mpro, 3CLpro) from the COVID Moonshot simulated on Folding@home with gromacs. All X-ray structures come from the XChem Fragalysis platform as of 2020-12-21. These structures are linked to activity data on the COVID Moonshot Structures browser.
No structurePublished 12 Jul 2023
Folding@home molecular dynamics simulations of Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot; project 13433, run 111
John D. Chodera
This dataset contains all-atom molecular dynamics simulations starting from Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main viral protease (Mpro, 3CLpro) from the COVID Moonshot simulated on Folding@home with gromacs. All X-ray structures come from the XChem Fragalysis platform as of 2020-12-21. These structures are linked to activity data on the COVID Moonshot Structures browser.
No structurePublished 12 Jul 2023
Folding@home molecular dynamics simulations of Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot; project 13433, run 110
John D. Chodera
This dataset contains all-atom molecular dynamics simulations starting from Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main viral protease (Mpro, 3CLpro) from the COVID Moonshot simulated on Folding@home with gromacs. All X-ray structures come from the XChem Fragalysis platform as of 2020-12-21. These structures are linked to activity data on the COVID Moonshot Structures browser.
No structurePublished 12 Jul 2023
Folding@home molecular dynamics simulations of Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot; project 13433, run 10
John D. Chodera
This dataset contains all-atom molecular dynamics simulations starting from Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main viral protease (Mpro, 3CLpro) from the COVID Moonshot simulated on Folding@home with gromacs. All X-ray structures come from the XChem Fragalysis platform as of 2020-12-21. These structures are linked to activity data on the COVID Moonshot Structures browser.
No structurePublished 12 Jul 2023
Folding@home molecular dynamics simulations of Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot; project 13433, run 109
John D. Chodera
This dataset contains all-atom molecular dynamics simulations starting from Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main viral protease (Mpro, 3CLpro) from the COVID Moonshot simulated on Folding@home with gromacs. All X-ray structures come from the XChem Fragalysis platform as of 2020-12-21. These structures are linked to activity data on the COVID Moonshot Structures browser.
No structurePublished 12 Jul 2023
Folding@home molecular dynamics simulations of Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot; project 13433, run 106
John D. Chodera
This dataset contains all-atom molecular dynamics simulations starting from Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main viral protease (Mpro, 3CLpro) from the COVID Moonshot simulated on Folding@home with gromacs. All X-ray structures come from the XChem Fragalysis platform as of 2020-12-21. These structures are linked to activity data on the COVID Moonshot Structures browser.
No structurePublished 12 Jul 2023
Folding@home molecular dynamics simulations of Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot; project 13433, run 105
John D. Chodera
This dataset contains all-atom molecular dynamics simulations starting from Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main viral protease (Mpro, 3CLpro) from the COVID Moonshot simulated on Folding@home with gromacs. All X-ray structures come from the XChem Fragalysis platform as of 2020-12-21. These structures are linked to activity data on the COVID Moonshot Structures browser.
No structurePublished 12 Jul 2023
Folding@home molecular dynamics simulations of Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot; project 13433, run 104
John D. Chodera
This dataset contains all-atom molecular dynamics simulations starting from Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main viral protease (Mpro, 3CLpro) from the COVID Moonshot simulated on Folding@home with gromacs. All X-ray structures come from the XChem Fragalysis platform as of 2020-12-21. These structures are linked to activity data on the COVID Moonshot Structures browser.
No structurePublished 12 Jul 2023
Folding@home molecular dynamics simulations of Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot; project 13433, run 102
John D. Chodera
This dataset contains all-atom molecular dynamics simulations starting from Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main viral protease (Mpro, 3CLpro) from the COVID Moonshot simulated on Folding@home with gromacs. All X-ray structures come from the XChem Fragalysis platform as of 2020-12-21. These structures are linked to activity data on the COVID Moonshot Structures browser.
No structurePublished 12 Jul 2023
Folding@home molecular dynamics simulations of Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot; project 13433, run 100
John D. Chodera
This dataset contains all-atom molecular dynamics simulations starting from Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main viral protease (Mpro, 3CLpro) from the COVID Moonshot simulated on Folding@home with gromacs. All X-ray structures come from the XChem Fragalysis platform as of 2020-12-21. These structures are linked to activity data on the COVID Moonshot Structures browser.
No structurePublished 12 Jul 2023
Folding@home molecular dynamics simulations of Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot; project 13433, run 0
John D. Chodera
This dataset contains all-atom molecular dynamics simulations starting from Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main viral protease (Mpro, 3CLpro) from the COVID Moonshot simulated on Folding@home with gromacs. All X-ray structures come from the XChem Fragalysis platform as of 2020-12-21. These structures are linked to activity data on the COVID Moonshot Structures browser.
No structurePublished 12 Jul 2023

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