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Updated: Sep 9, 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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訓練済みニューラルネットワークとユニバーサル・ペアウェイズ・フォースフィールドによる分子シミュレーション

Adil Kabylda1, J Thorben Frank2,3, Sergio Suárez-Dou1

  • 1Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg.

Journal of the American Chemical Society
|August 31, 2025
PubMed
まとめ

SO3LRと呼ばれる新しい機械学習力場 (MLFF) は,効率的で正確な分子シミュレーションのために,ニューラルネットワークと普遍的な力場を統合します. この方法は,多様な化学システムで高いスケーラビリティと精度を達成します.

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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package06:37

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Molecular Models02:00

Molecular Models

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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Most chemical reactions in cells require enzymes—biological catalysts that speed up the reaction without being consumed or permanently changed. They reduce the activation energy needed to convert the reactants into products. Enzymes are proteins, that usually work by binding to a substrate—a reactant molecule that they act upon.
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