1 research outputs found
Charge Transfer in Classical Molecular Dynamics Simulations of Met-enkephalin: Improving Traditional Force Field with Data Driven Models
The charge transfer and polarization effects are important components in the
molecular mechanism description of bio-molecules. Classical force field with
fixed point charge cannot take into the account of the non-negligible
correlation between atomic charge and structure changes. In this work, high
throughput ab initio calculations for the pentapeptide Met-enkephalin (MetEnk)
reveal that geometric dependent charge transfer among residues is significant
among tens of thousands of conformations. And we suggest a data driven model
with machine learning algorithms to solve the geometric dependent charge
fluctuations problem. This data driven model can directly provide ab initio
level atomic charges of any structure for MetEnk, and avoids self-consistent
iteration in polarizable force field. Molecular dynamics simulations
demonstrated that the data driven model provides a possible choice to describe
the explicit charge flux with minor modification of available classical force
fields. This work provides us an alternative molecular mechanism model for
future dynamics simulation of oligopeptides.Comment: 24 pages, 11 figure