2 papers
physics.chem-ph2018
Charge Transfer in Classical Molecular Dynamics Simulations of Met-enkephalin: Improving Traditional Force Field with Data Driven Models
Tiange Dong, Fang Liu, Likai Du +2
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…
physics.chem-ph2018
Charge Transfer Database for Bio-molecule Tight Binding Model Derived from Thousands of Proteins
Hongwei Wang, Fang Liu, Tiange Dong +3
The anisotropic feature of charge transfer reactions in realistic proteins cannot be ignored, due to the highly complex chemical structure of bio-molecules. In this work, we have p…