19 citations · 19 across the 2 of their papers we have counts for
6 papers
Understanding the Spin Crossover Dynamical Effects of the Dioxygen Binding and Activation on HOD enzyme
Likai Du
For the cofactor-free 1-H-3-hydroxy-4-oxoquinaldine-2,4-dioxygenase (HOD), the dioxygen (O2) dependent steps are rate-limiting along with a spin state crossover to the singlet spin…
Electronic Structure Topology Associated Domain is Useful to Minimize the Uncertainty of QM/MM Boundary Charge Transfer Effects
Jiajun Yang, Fang Liu, Dongju Zhang +1
The charge transfer effect is an important component in the physical description of realistic proteins. In the hybrid quantum mechanical-molecular mechanical (QM/MM) simulations, t…
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…
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…
Data Driven Charge Transfer Atlas Provides Topological View of Electronic Structure Properties for Arbitrary Proteins Complexes
Fang Liu, Hongwei Wang, Dongju Zhang +1
Due to the highly complex chemical structure of biomolecules, the extensive understanding of the electronic information for proteomics can be challenging. Here, we constructed a ch…
Direct Mapping Hidden Excited State Interaction Patterns from ab initio Dynamics and Its Implications on Force Field Development
Fang Liu, Likai Du, Dongju Zhang +1
The excited states of polyatomic systems are rather complex, and often exhibit meta-stable dynamical behaviors. Static analysis of reaction pathway often fails to sufficiently char…