Repository of molecular dynamics simulations
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605 simulations
Folding@home simulations of nsp14
Maxwell I. Zimmerman
Markov state model built from aggregate simulation time collected on Folding@home. Folding@home simulations were launched from the structures generated using an adaptive sampling method (FAST-Pocket).
OpenNo structureCC BY 4.0Published 15 Feb 2023Folding@home simulations of nsp13
Maxwell I. Zimmerman
Markov state model built from 3.4 miliseconds of aggregate simulation time collected on Folding@home. Folding@home simulations were launched from the structures generated using an adaptive sampling method (FAST-Pocket).
OpenPDB 6JYTCC BY 4.0Published 15 Feb 2023Folding@home simulations of nsp12
Maxwell I. Zimmerman
Markov state model built from 3.4 miliseconds of aggregate simulation time collected on Folding@home. Folding@home simulations were launched from the structures generated using an adaptive sampling method (FAST-Pocket).
OpenPDB 6NURCC BY 4.0Published 15 Feb 2023Folding@home simulations of the nsp16-nsp10 complex
Maxwell I. Zimmerman
Markov state model built from aggregate simulation time collected on Folding@home. Folding@home simulations were launched from the structures generated using an adaptive sampling method (FAST-Pocket).
OpenPDB 6W4HCC BY 4.0Published 15 Feb 2023Folding@home simulations of the nsp14-nsp10 complex
Maxwell I. Zimmerman
Markov state model built from aggregate simulation time collected on Folding@home. Folding@home simulations were launched from the structures generated using an adaptive sampling method (FAST-Pocket).
OpenPDB 6W4HCC BY 4.0Published 15 Feb 2023Folding@home simulations of nsp10
Maxwell I. Zimmerman
Markov state model built from 6.1 miliseconds of aggregate simulation time collected on Folding@home. Folding@home simulations were launched from the structures generated using an adaptive sampling method (FAST-Pocket).
OpenPDB 6W4HCC BY 4.0Published 15 Feb 2023Nsp16 monomer from SARS-CoV-2
Neha Vithani, Michael D Ward, Maxwell I. Zimmerman, et al.
Markov state model built from 770 microseconds of aggregate simulation time collected on Folding@home. Folding@home simulations were launched from the structures generated using an adaptive sampling method (FAST-Pocket).
OpenPDB 6W4HCC BY 4.0Published 9 Jun 2022Steered MD, RaTG13 RBD opening
Vito Genna, Matteo Castelli, Miłosz Wieczór, et al.
Closing mechanism in SARS-CoV-2 cleaved Spike proteins. Steered MD have been run by using Plumed 2 routine.
OpenNo structureCC BY 4.0Published 14 Dec 2021Steered MD, RaTG13 RBD closing
Vito Genna, Matteo Castelli, Miłosz Wieczór, et al.
Closing mechanism in SARS-CoV-2 cleaved Spike proteins. Steered MD have been run by using Plumed 2 routine.
OpenNo structureCC BY 4.0Published 13 Dec 2021Steered MD, RBD opening; uncleaved spike
Vito Genna, Matteo Castelli, Miłosz Wieczór, et al.
Closing mechanism in SARS-CoV-2 cleaved Spike proteins. Steered MD have been run by using Plumed 2 routine.
OpenNo structureCC BY 4.0Published 10 Dec 2021Steered MD, RBD closing; uncleaved spike
Vito Genna, Matteo Castelli, Miłosz Wieczór, et al.
Closing mechanism in SARS-CoV-2 cleaved Spike proteins. Steered MD have been run by using Plumed 2 routine.
OpenNo structureCC BY 4.0Published 10 Dec 2021Steered MD, RBD opening; cleaved spike
Vito Genna, Matteo Castelli, Miłosz Wieczór, et al.
Closing mechanism in SARS-CoV-2 cleaved Spike proteins. Steered MD have been run by using Plumed 2 routine.
OpenNo structureCC BY 4.0Published 2 Dec 2021Steered MD, RBD closing; cleaved spike
Vito Genna, Matteo Castelli, Miłosz Wieczór, et al.
Closing mechanism in SARS-CoV-2 cleaved Spike proteins. Steered MD have been run by using Plumed 2 routine.
OpenNo structureCC BY 4.0Published 2 Dec 2021Spike mutation A222V; UDD, align double
Miłosz Wieczór, Tiziana Ginex
The structural background of emergence and success of the A222V Spike mutation
OpenPDB 6VXX, 6VSBCC BY 4.0Published 1 Dec 2021Spike mutation A222V; UDD, align simple
Miłosz Wieczór, Tiziana Ginex
The structural background of emergence and success of the A222V Spike mutation
OpenPDB 6VXX, 6VSBCC BY 4.0Published 1 Dec 2021Spike mutation A222V; DDD, align double
Miłosz Wieczór, Tiziana Ginex
The structural background of emergence and success of the A222V Spike mutation
OpenPDB 6VXX, 6VSBCC BY 4.0Published 1 Dec 2021Spike mutation A222V; DDD, align simple
Miłosz Wieczór, Tiziana Ginex
The structural background of emergence and success of the A222V Spike mutation
OpenPDB 6VXX, 6VSBCC BY 4.0Published 1 Dec 2021Spike mutation A222V; glycans double
Miłosz Wieczór, Tiziana Ginex
The structural background of emergence and success of the A222V Spike mutation
OpenPDB 6VXX, 6VSBCC BY 4.0Published 1 Dec 2021Spike mutation A222V; glycans simple
Miłosz Wieczór, Tiziana Ginex
The structural background of emergence and success of the A222V Spike mutation
OpenPDB 6VXX, 6VSBCC BY 4.0Published 1 Dec 2021Spike mutation A222V; cryo-em double
Miłosz Wieczór, Tiziana Ginex
The structural background of emergence and success of the A222V Spike mutation
OpenPDB 6VXX, 6VSBCC BY 4.0Published 1 Dec 2021