molecular docking calculations

USAGE SUMMARY

The phrase "molecular docking calculations" is correct and usable in written English.
It can be used in scientific or research contexts, particularly in fields like biochemistry, pharmacology, or computational biology, where the interaction between molecules is analyzed. Example: "The researchers conducted molecular docking calculations to predict how the drug would bind to its target protein."

✓ Grammatically correct

Science

Human-verified examples from authoritative sources

Exact Expressions

23 human-written examples

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

Journal of Cheminformatics

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

Chemistry Central Journal

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

Bioorganic & Medicinal Chemistry Letters

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

Comptes Rendus Chimie

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

Journal of Molecular Catalysis B: Enzymatic

In recent years, the importance of considering induced fit effects in molecular docking calculations has been widely recognised in the molecular modelling community.

Journal of Cheminformatics

Human-verified similar examples from authoritative sources

Similar Expressions

37 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

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

ChemMedChem

Expert writing Tips

Best practice

When describing the specific software used for "molecular docking calculations", mention it explicitly to enhance reproducibility and clarity in your research.

Common error

Avoid over-interpreting docking scores as absolute binding affinities. Docking scores are estimates and should be validated with experimental data.

Linguistic Context

The phrase "molecular docking calculations" functions as a noun phrase often used as the subject or object in scientific sentences. Ludwig AI examples show it describing procedures or methods in research.

Expression frequency: Common

Frequent in

Science

100%

Less common in

News & Media

0%

Formal & Business

0%

Ludwig's WRAP-UP

The phrase "molecular docking calculations" is a grammatically sound and frequently used term in scientific research. As Ludwig AI confirms, this phrase is correct and usable in written English. It primarily functions as a noun phrase, serving to describe a computational method in fields like biochemistry and drug discovery. The purpose is to predict molecular binding, and its register is formal and scientific. Related terms include "docking simulations" and "in silico docking studies". When using this phrase, clearly state the software used, and avoid over-interpreting docking scores. This analysis provides a comprehensive understanding of the usage and context of "molecular docking calculations" in scientific discourse.

More alternative expressions

Phrases that express similar concepts, ordered by semantic similarity:

molecular docking simulations

Highlights both the molecular aspect and the simulation aspect, providing a more comprehensive description.

in silico docking studies

Specifies that the docking studies are performed using computer simulations.

docking simulations

Focuses on the simulation aspect of the docking process, emphasizing the computational modeling involved.

computational docking analysis

Emphasizes the analytical aspect of docking using computational methods.

molecular modeling of binding

Describes the modeling of molecular interactions, emphasizing the binding aspect.

ligand-protein docking

Focuses on the interaction between a ligand and a protein during the docking process.

docking experiments

Highlights the experimental aspect of docking, emphasizing the practical application.

docking analysis

A more general term that refers to the process of analyzing the interaction between molecules during docking.

virtual screening

Focuses on screening a large number of molecules to identify potential drug candidates using docking.

structure-based drug design

Broadens the scope to include the design of drugs based on molecular structures, of which docking is a component.

FAQs

How are "molecular docking calculations" used in research?

"Molecular docking calculations" are used to predict the binding orientation of ligands to target proteins, aiding in drug discovery and understanding molecular interactions.

What is the purpose of "molecular docking calculations"?

The purpose is to predict the binding affinity and pose of a ligand within the binding site of a receptor, offering insights into molecular recognition and drug design.

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

Common software includes AutoDock Vina, Glide, and HADDOCK, each employing different algorithms and scoring functions for predicting binding interactions.

How do "molecular docking calculations" compare to "molecular dynamics simulations"?

"Molecular docking calculations" predict initial binding poses, while "molecular dynamics simulations" explore the dynamic behavior of molecules over time, providing a more comprehensive understanding of the binding process.