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Application of molecular dynamics simulations in molecular property prediction II: Diffusion coefficient
Junmei Wang
, Tingjun Hou
The Green Center for Systems Biology
Green Center For Systems Biology
Biophysics
Research output
:
Contribution to journal
›
Article
›
peer-review
136
Scopus citations
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Dive into the research topics of 'Application of molecular dynamics simulations in molecular property prediction II: Diffusion coefficient'. Together they form a unique fingerprint.
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Mathematics
Molecular Dynamics Simulation
100%
Diffusion Coefficient
63%
Prediction
51%
Molecular Dynamics
35%
Sampling Strategy
34%
Protein
27%
Snapshot
17%
Dynamic Properties
17%
Force Field
16%
Simulation
16%
Experimental Data
13%
Water
12%
Mean square error
12%
Mean Square
12%
Absolute value
12%
Liquid
12%
Averaging
12%
Refinement
11%
Roots
9%
Energy
8%
Dependent
8%
Chemical Compounds
Diffusion Coefficient
56%
Molecular Dynamics
47%
Simulation
40%
Solute
39%
Aqueous Solution
33%
Error
24%
Application
20%
Dimethyl Sulfoxide
15%
Solvent
15%
Cyclohexane
14%
Protein
13%
Displacement
13%
Dilution
13%
Organic Solvent
11%
Force
10%
Liquid
8%
Energy
7%