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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.

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Related Experiment Video

Updated: Jul 12, 2025

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

Published on: March 1, 2022

Probe the nanoparticle-nucleus interaction via coarse-grained molecular model.

Liuyang Zhang¹, Ning Liu², Xianqiao Wang³

¹State Key Laboratory for Manufacturing Systems Engineering, Xi'an Jiaotong University, Xi'an, Shaanxi 710049, People's Republic of China.

Physical Chemistry Chemical Physics : PCCP

|November 1, 2023

Summary

This study models how nanoparticle (NP) physical properties affect nuclear uptake. Larger, rigid NPs require more energy to enter the nucleus, guiding future drug delivery and imaging agent design.

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Last Updated: Jul 12, 2025

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

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Scalable Nanohelices for Predictive Studies and Enhanced 3D Visualization

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Published on: November 12, 2014

Area of Science:

Biomedical Engineering
Nanotechnology
Computational Biology

Background:

Nanoparticle (NP) interaction with the nucleus is vital for drug delivery and cellular imaging.
Experimental data exists on NP size, shape, and surface modification effects, but theoretical models for nuclear pore passage are limited.

Purpose of the Study:

To computationally model the impact of NP physical factors on nuclear uptake.
To investigate the influence of NP size, surface modification, and rigidity on transport through the nuclear pore.

Main Methods:

Development of a computational model to simulate NP-nucleus interactions.
Systematic evaluation of physical parameters including size, surface modification, and rigidity.

Main Results:

Larger NPs necessitate greater energy for nuclear entry, emphasizing size as a critical design parameter.
NP surface modification influences nuclear uptake pathways, enabling tailored designs.
NP rigidity significantly affects the transport process through the nuclear pore.

Conclusions:

The efficiency of NP nuclear uptake is determined by the interplay between physicochemical properties and the nuclear pore.
This research offers insights for designing NPs with controlled NP-nucleus interactions.
Potential applications include developing more effective targeted drug delivery systems and imaging agents.