Name
Title | ||
|---|---|---|
Computational modeling of protein conformational changes - Application to the opening SARS-CoV-2 spike |
Abstract | ||
|---|---|---|
•Introduce a new hybrid framework for the simulation of proteins' electro-geometric properties.•Combine Markov states models simulation with continuum modeling to obtain dynamical electric potential maps.•Construct new a posteriori error estimates for biomolecular computations.•Reveal and characterize variations of the electro-geometric properties of the SARS-CoV-2 spike protein as it opens. |
Year | DOI | Venue |
|---|---|---|
2021 | 10.1016/j.jcp.2021.110591 | Journal of Computational Physics |
Keywords | DocType | Volume |
SARS-CoV-2,Covid-19,Spike protein,Molecular trajectory,Poisson-Boltzmann,Multiscale modeling | Journal | 444 |
ISSN | Citations | PageRank |
0021-9991 | 0 | 0.34 |
References | Authors | |
0 | 4 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Anna Kucherova | 1 | 0 | 0.34 |
| Selma Strango | 2 | 0 | 0.34 |
| Shahar Sukenik | 3 | 0 | 0.34 |
| Maxime Theillard | 4 | 0 | 1.01 |