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Diffusion

Diffusion

Diffusion is the passive movement of substances down their concentration gradients—requiring no expenditure of cellular energy. Substances, such as molecules or ions, diffuse from an area of high concentration to an area of low concentration in the cytosol or across membranes. Eventually, the concentration will even out, with the substance moving randomly but causing no net change in concentration. Such a state is called dynamic equilibrium, which is essential for maintaining overall...

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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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The motion of molecules in a gas is random in magnitude and direction for individual molecules, but a gas of many molecules has a predictable distribution of molecular speeds. This predictable distribution of molecular speeds is known as the Maxwell-Boltzmann distribution. The distribution of molecular speeds in liquids is comparable to that of gases but not identical and can help to understand the phenomenon of the boiling and vapor pressure of a liquid. Consider that a molecule requires a...

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関連する実験動画

Updated: Sep 10, 2025

A Simple, Robust, and High Throughput Single Molecule Flow Stretching Assay Implementation for Studying Transport of Molecules Along DNA

A Simple, Robust, and High Throughput Single Molecule Flow Stretching Assay Implementation for Studying Transport of Molecules Along DNA

Published on: October 1, 2017

誘導等価拡散に基づく標的意識の3D分子生成

Qiaoyu Hu¹, Changzhi Sun², Huan He³

¹Innovation Center for AI and Drug Discovery, School of Pharmacy, East China Normal University, Shanghai, China. qyuhu@hsc.ecnu.edu.cn.

Nature communications

|August 25, 2025

まとめ

この要約は機械生成です。

DiffGuiは新しい拡散モデルで,プロパティガイドと原子と結合拡散を統合することで,薬剤設計のための現実的な3D分子を生成します. このアプローチは分子構造と薬のような性質を高め薬の発見を向上させます

さらに関連する動画

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

Published on: December 18, 2014

Planar Gradient Diffusion System to Investigate Chemotaxis in a 3D Collagen Matrix

Planar Gradient Diffusion System to Investigate Chemotaxis in a 3D Collagen Matrix

Published on: June 12, 2015

関連する実験動画

Last Updated: Sep 10, 2025

A Simple, Robust, and High Throughput Single Molecule Flow Stretching Assay Implementation for Studying Transport of Molecules Along DNA

A Simple, Robust, and High Throughput Single Molecule Flow Stretching Assay Implementation for Studying Transport of Molecules Along DNA

Published on: October 1, 2017

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

Published on: December 18, 2014

Planar Gradient Diffusion System to Investigate Chemotaxis in a 3D Collagen Matrix

Planar Gradient Diffusion System to Investigate Chemotaxis in a 3D Collagen Matrix

Published on: June 12, 2015

科学分野:

コンピュータ化学
分子モデリング
薬物の発見

背景:

構造ベースの薬物設計 (SBDD) の現在の分子生成モデルは,しばしば非現実的な3D分子を生成します.
既存の方法は構造的に実現可能で,生成過程で薬のような本質的な性質を組み込むのに苦労しています

研究の目的:

SBDDのE ((3) 対応型拡散モデルである DiffGui を導入する.
債券拡散と資産指針を統合することで,既存のモデルの限界に対処する.

主な方法:

DiffGuiは原子拡散と結合拡散を組み合わせて,分子構造を同時に生成します.
このモデルは,結合親和性と薬物のような性質をトレーニングとサンプリングに統合するための特性ガイドラインを組み込んでいます.
構造に基づく分子生成のためのターゲットコンディショニングを使用します.

主要な成果:

DiffGuiは,高い結合親和性と合理的な化学構造を持つ分子を生成する既存の方法を上回ります.
このモデルは望ましい薬のような性質を持つ分子を生成します
債券拡散と資産指針モジュールの重要な貢献を検証した.

結論:

DiffGuiはSBDDに対して現実的で薬のような3D分子を生成します.
このモデルは新しい薬の設計とリードの最適化の両方に期待を示しています
ウェットラボでの検証は,薬剤発見のパイプラインにおける DiffGui の実用的な有用性を確認しています.