molecular docking calculation

USAGE SUMMARY

The phrase "molecular docking calculation" is correct and usable in written English.
It can be used in scientific or research contexts, particularly in fields like biochemistry or pharmacology, to refer to the computational method used to predict the interaction between molecules. Example: "The results of the molecular docking calculation indicated a strong binding affinity between the drug and the target protein."

✓ Grammatically correct

Science

Human-verified examples from authoritative sources

Exact Expressions

6 human-written examples

The work involved molecular dynamics simulation with explicit water molecules, the molecular docking calculation, and free-energy analysis using the molecular mechanics Poisson Boltzmann surface area method.

Bioorganic & Medicinal Chemistry Letters

Molecular docking calculation predicted the binding of these ligands in active-site cavity of the CAMKIV structure correlating such interactions with a probable inhibition mechanism.

Bioorganic & Medicinal Chemistry Letters

Results from spectral experiments and molecular docking calculation suggest that TPMPyP2 could partially overcome the steric hindrance of TMPyP2, with more favorable DNA-binding mode and lower molecular binding energy (M.B.E).

Dyes and Pigments

Starting from the available information about the binding of the purine-based htIIα inhibitors in the ATP binding site we designed a virtual screening campaign combining structure-based and ligand-based pharmacophores with a molecular docking calculation searching for compounds that would contain a monocycle mimetic of the purine moiety.

Bioorganic & Medicinal Chemistry Letters

In addition, Kv channel was successfully identified as the high affinity drug target of TALA and 14-acetyl-TALA by the competitive displacement assay and molecular docking calculation.

Analytical Chemistry

These results underpin the importance of adjustment of the scoring and ranking procedures in a molecular docking calculation for successful virtual screening calculations.

ChemMedChem

Human-verified similar examples from authoritative sources

Similar Expressions

54 human-written examples

Molecular docking calculations were performed using Molegro Virtual Docker v. 6.0.1 [37].

Chemistry Central Journal

Graphical Abstract We developed a procedure to optimize the box size in molecular docking calculations.

Journal of Cheminformatics

Constitutional, topological and molecular property descriptors for the QSAR models and molecular docking calculations were employed.

Comptes Rendus Chimie

Structure activity relationship has been discussed and the results were confirmed by molecular docking calculations.

Bioorganic & Medicinal Chemistry Letters

Models of the two most promising mutants bearing substitutions Pheβ24Ala and Pheβ24Cys were investigated using molecular docking calculations.

Journal of Molecular Catalysis B: Enzymatic

Expert writing Tips

Best practice

When writing about "molecular docking calculation", clearly specify the software or method used to perform the calculation to enhance reproducibility and clarity.

Common error

Avoid using "molecular docking calculation" without specifying the target molecule or the purpose of the calculation. Provide context for the calculation's relevance.

Linguistic Context

The phrase "molecular docking calculation" functions as a noun phrase, typically serving as the object of a verb or preposition. It identifies a specific computational method used in molecular biology and drug discovery. Ludwig shows it's frequently used to describe methods and results in scientific research.

Expression frequency: Uncommon

Frequent in

Science

100%

Less common in

Formal & Business

0%

News & Media

0%

Academia

0%

Ludwig's WRAP-UP

In summary, "molecular docking calculation" is a noun phrase denoting a computational technique used primarily within the scientific domain. Ludwig AI confirms its grammatical correctness and prevalence in scientific publications. The analysis reveals that it is most frequently encountered in scientific contexts. While semantically similar phrases like "molecular docking computations" or "docking calculation" can be used, the original phrase maintains a clear and specific meaning. The phrase benefits from specific usage to guarantee clarity and context, especially by specifying software or method used. It's important to provide the context of the calculation's relevance. This ensures that the information is accurate and valuable within the scientific community.

More alternative expressions

Phrases that express similar concepts, ordered by semantic similarity:

molecular docking computations

Refers to the act of computing or calculating molecular docking, focusing on the computational aspect.

docking calculation

Shorter version of the term, omitting "molecular" but retaining the core meaning.

molecular docking studies

Focuses on the research or investigation aspect using molecular docking as a method.

molecular docking simulations

Emphasizes the simulation aspect of the molecular docking process.

computational docking

Highlights the computational methodology used in the docking process.

in silico docking

Refers to performing docking experiments via computer simulation.

ligand docking calculation

More specific, focusing on the docking calculation of ligands.

protein-ligand docking calculation

Specifically mentions the two key components involved in the calculation.

structure-based docking

Emphasizes that the docking is based on the structure of the molecules involved.

docking energy calculation

Highlights the calculation of the energy involved in the docking process.

FAQs

How is "molecular docking calculation" used in drug discovery?

"Molecular docking calculation" is used to predict the binding affinity and orientation of drug candidates to target proteins, aiding in the identification of potential therapeutics.

What software is commonly used for "molecular docking calculation"?

Common software for "molecular docking calculation" includes AutoDock Vina, GOLD, and Molegro Virtual Docker.

What is the difference between "molecular docking calculation" and "molecular dynamics simulation"?

"Molecular docking calculation" predicts the binding pose of a ligand to a receptor, while "molecular dynamics simulation" simulates the physical movements of atoms and molecules over time.

What are the limitations of "molecular docking calculation"?

Limitations include the accuracy of the scoring functions, the representation of the protein flexibility, and the consideration of solvent effects.