Peter, Emanuel K. and Shea, Joan-Emma (2017) An adaptive bias - hybrid MD/kMC algorithm for protein folding and aggregation dagger. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19 (26). pp. 17373-17382. ISSN 1463-9076, 1463-9084
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In this paper, we present a novel hybrid Molecular Dynamics/kinetic Monte Carlo (MD/kMC) algorithm and apply it to protein folding and aggregation in explicit solvent. The new algorithm uses a dynamical definition of biases throughout the MD component of the simulation, normalized in relation to the unbiased forces. The algorithm guarantees sampling of the underlying ensemble in dependency of one average linear coupling factor ha <alpha >tau. We test the validity of the kinetics in simulations of dialanine and compare dihedral transition kinetics with long-time MD-simulations. We find that for low hait values, kinetics are in good quantitative agreement. In folding simulations of TrpCage and TrpZip4 in explicit solvent, we also find good quantitative agreement with experimental results and prior MD/kMC simulations. Finally, we apply our algorithm to study growth of the Alzheimer Amyloid Ab 16- 22 fibril by monomer addition. We observe two possible binding modes, one at the extremity of the fibril ( elongation) and one on the surface of the fibril ( lateral growth), on timescales ranging from ns to 8 mu s.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | MOLECULAR-DYNAMICS SIMULATIONS; DISSIPATIVE PARTICLE DYNAMICS; DOCK-LOCK MECHANISM; GROWING AMYLOID FIBRILS; MONTE-CARLO METHOD; TRP-CAGE; BETA-HAIRPIN; FREE-ENERGY; ALANINE DIPEPTIDE; EXPLICIT WATER; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 14 Dec 2018 13:16 |
| Last Modified: | 26 Feb 2019 09:02 |
| URI: | https://pred.uni-regensburg.de/id/eprint/1541 |
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