TY  - JOUR
AU  - Peter, Emanuel K.
AU  - Shea, Joan-Emma
AU  - Schug, Alexander
TI  - CORE-MD, a path correlated molecular dynamics simulation method
JO  - The journal of chemical physics
VL  - 153
IS  - 8
SN  - 1089-7690
CY  - Melville, NY
PB  - American Institute of Physics
M1  - FZJ-2020-04933
SP  - 084114 -
PY  - 2020
AB  - We present an enhanced Molecular Dynamics (MD) simulation method, which is free from the requirement of a priori structural information of the system. The technique is capable of folding proteins with very low computational effort and requires only an energy parameter. The path correlated MD (CORE-MD) method uses the autocorrelation of the path integral over the reduced action and propagates the system along the history dependent path correlation. We validate the new technique in simulations of the conformational landscapes of dialanine and the TrpCage mini-peptide. We find that the novel method accelerates the sampling by three orders of magnitude and observe convergence of the conformational sampling in both cases. We conclude that the new method is broadly applicable for the enhanced sampling in MD simulations. The CORE-MD algorithm reaches a high accuracy compared with long time equilibrium MD simulations.
LB  - PUB:(DE-HGF)16
C6  - 32872878
UR  - <Go to ISI:>//WOS:000566895600003
DO  - DOI:10.1063/5.0015398
UR  - https://juser.fz-juelich.de/record/888465
ER  -