The DOI matches its Crossref record; 61 of the 61 references it cites were found in a registry or an index.
Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation
Open accessAbstract
A Gaussian accelerated molecular dynamics (GaMD) approach for simultaneous enhanced sampling and free energy calculation of biomolecules is presented. By constructing a boost potential that follows Gaussian distribution, accurate reweighting of the GaMD simulations is achieved using cumulant expansion to the second order. Here, GaMD is demonstrated on three biomolecular model systems: alanine dipeptide, chignolin folding, and ligand binding to the T4-lysozyme. Without the need to set predefined reaction coordinates, GaMD enables unconstrained enhanced sampling of these biomolecules. Furthermore, the free energy profiles obtained from reweighting of the GaMD simulations allow us to identify distinct low-energy states of the biomolecules and characterize the protein-folding and ligand-binding pathways quantitatively.
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Palermo, G., Chen, J. S., Ricci, C. G., Rivalta, I., Jinek, M., Batista, V. S., Doudna, J. A., & McCammon, J. A. (2018) · Quarterly Reviews of Biophysics · doi:10.1017/s0033583518000070 · Cited by 123
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Metadata
- Authors
- Miao, Y., Feher, V. A., & McCammon, J. A.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-07-30
- Volume
- 11
- Issue
- 8
- Pages
- 3584-3595
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W1178456644
- Cited by
- 831
- References
- 61
- FWCI
- 10.55
- Type
- journal article
- Language
- en
- Open access
- hybrid
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