molecular docking simulations

USAGE SUMMARY

The phrase "molecular docking simulations" 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, to describe the process of modeling the interaction between molecules. Example: "The researchers conducted molecular docking simulations to predict how the new drug would bind to its target protein."

✓ Grammatically correct

Science

Human-verified examples from authoritative sources

Exact Expressions

59 human-written examples

The analyses of molecular docking simulations (100 docked structures) against the active site of LbTOPO have revealed that lupane was the best ligand, whose lowest score was −41.03.

BMC Complementary and Alternative Medicine

Although every one of these environments reduces the overall elapsed time of the molecular docking simulations, they only perform docking experiments with rigid receptors.

BioMed Research International

Also, molecular docking simulations for the title compound were carried out.

Chemistry Central Journal

The results of Molecular docking simulations determine a general binding mode of ligand.

AMB Express

Consequently, two hits were retrieved as final candidates by utilizing virtual screening and molecular docking simulations.

Journal of Molecular Graphics and Modelling

The molecular interactions with SIRT1 enzyme were also supported by molecular docking simulations.

European Journal of Medicinal Chemistry

The effectiveness of those compounds was elucidated by both the experimental data and molecular docking simulations.

European Journal of Medicinal Chemistry

Molecular docking simulations identified several key interactions that were also indicated through 3D-QSAR analysis.

Bioorganic & Medicinal Chemistry

To evaluate the inhibitory nature of the title compound against human histone acetyltransferase, molecular docking simulations were carried out.

Chemistry Central Journal

This can be achieved by modeling the structure of mutants computationally and by performing molecular docking simulations.

Journal of Cheminformatics

Molecular docking simulations of 1 on the structure of TcTIM showed that residues of both monomers interact with the compound.

Bioorganic & Medicinal Chemistry Letters

Expert writing Tips

Best practice

When describing your methods, clearly state the software and parameters used for the "molecular docking simulations" to ensure reproducibility.

Common error

Avoid using "molecular docking simulations" as a blanket term. Specify the type of simulation (e.g., rigid docking, flexible docking) to provide clarity and precision.

Linguistic Context

The phrase "molecular docking simulations" functions as a compound noun phrase, typically serving as the subject or object in sentences describing computational methods in molecular biology and drug discovery. Ludwig indicates that this is a correct and usable phrase.

Expression frequency: Very common

Frequent in

Science

100%

Less common in

News & Media

0%

Formal & Business

0%

Ludwig's WRAP-UP

In summary, "molecular docking simulations" is a grammatically correct and very common term in scientific literature, specifically within the field of computational biology and drug discovery. Ludwig confirms its validity and usability. It functions as a noun phrase, used to describe computational experiments. Alternative phrases include "docking simulation studies" and "computational docking simulations". When using this phrase, it's important to be specific about the type of simulation and the software used.

More alternative expressions

Phrases that express similar concepts, ordered by semantic similarity:

docking simulation studies

Swaps "molecular" for the more general "docking" and reorders to emphasize "studies".

computational docking simulations

Replaces "molecular" with "computational" to emphasize the computational aspect.

ligand docking simulations

Specifies the type of molecules involved (ligands).

in silico docking simulations

Uses the Latin phrase "in silico" to denote that the simulations are computer-based.

docking simulation analysis

Replaces "simulations" with "analysis" to highlight the analysis of the simulation results.

molecular docking studies

Uses the term "studies" instead of "simulations" to focus on research.

docking procedures

Uses a more general term for the simulation methods.

molecular binding simulations

Focuses on the binding aspect of the molecular interaction.

computational molecular docking

Rephrases to emphasize the computational aspect of molecular docking.

computer-aided docking

Highlights the computer assistance in the docking process.

FAQs

How are "molecular docking simulations" used in drug discovery?

"Molecular docking simulations" help predict how a drug molecule will bind to a target protein, which can guide the design of more effective drugs.

What are some common software tools used for "molecular docking simulations"?

Common software includes AutoDock, Vina, and CDOCKER. The choice depends on the specific requirements of the simulation.

What's the difference between "molecular docking simulations" and "molecular dynamics simulations"?

"Molecular docking simulations" predict the binding pose of a ligand to a receptor, while "molecular dynamics simulations" simulate the movement of atoms and molecules over time.

What can I say instead of "molecular docking simulations"?

You can use phrases like "docking simulation studies", "computational docking simulations", or "in silico docking simulations" depending on the context.