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Keyword [free energy calculation]
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1. Free-Energy Calculations For Study On Properties Of Cyclodextrins And Association Mechanism With Drugs
2. Theoretical Studies On The 3D Structures Of The G-quadruplexes And The Interactions With Small Molecules
3. Proteins/Peptides Transportation In Carbon Nanotubes: A MD Study
4. The Study Of Flotation Of Lead Oxide By Using Xanthate And Its Molecular Structure And Property
5. Molecular Simulation Studies Of Structure And Activity Of Two Cancer-Related Enzymes
6. Molecular Design And Thereotical Study Of Highly Efficient And Smart Antioxidant Seienoenzymes
7. Free Energy Calculation By Jarzynski Equality For Biomolecular Complex
8. Intermolecular Interactions Between P-glycoprotein And Anti-tumor Drugs
9. Computational Driven Study Of Cysteine-targeted Inhibitors
10. The Theoretical Study Of Metal Catalytic Mechanism Of Graphene Growth And Cutting
11. Surface Acidity Of A SnO2 Water Interface From Density Functional Theory Based Molecular Dynamics
12. Theoretical Studies On Important Organic Chemical Reactions And Protein-Ligand Interaction
13. Free Energy And Phase Equilibrium Calculations On Surfactant Self-assemblies
14. A Free Energy Analysis Algorithm Along Transition Path And Its Applications In Transmembrane Ion Permeation
15. Study On Calculation Method Of Free Energy Of Solvent And Methanol Degradation
16. Numerical Study Of The Nucleation And Crystallization Of Polymers
17. The Binding Free Energy Calculation Using MM-PB/SA Method Combined With Different Force Fields For Coagulation Factor Xa-ligand Complexes
18. How The F,Cl Atoms In Benzene Ring Of 5-Methylpyrimidine-pyridine Derivatives Affect The Inhibition Ability Of EGFRL858R/T790m/C797S
19. Research On Polymorphic Molecular Stability Based On Quantum Mechanical Fragmentation Method
20. The Molecular Dynamics Simulation Study Of PYL1 And HPPD
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