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Predicting Molecular Geometry02:27

Predicting Molecular Geometry

34.5K
VSEPR Theory for Determination of Electron Pair Geometries
34.5K
Crystal Growth: Principles of Crystallization01:25

Crystal Growth: Principles of Crystallization

2.1K
Crystallization is a phase transformation process in which crystals are precipitated from a supersaturated solution or formed from other sources. During crystallization, atoms or molecules arrange themselves into a well-defined, rigid crystal lattice to minimize energy.
Initiating crystallization involves manipulating the concentration of the solute and the temperature of the solution. Since crystal growth occurs when the ratio of concentration and solubility of the solute in the solvent...
2.1K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.9K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.9K
Conserved Binding Sites01:49

Conserved Binding Sites

4.2K
Many proteins’ biological role depends on their interactions with their ligands, small molecules that bind to specific locations on the protein known as ligand-binding sites. Ligand-binding sites are often conserved among homologous proteins as these sites are critical for protein function.
Binding sites are often located in large pockets, and if their location on a protein’s surface is unknown, it can be predicted using various approaches. The energetic method computationally...
4.2K
X-ray Crystallography02:18

X-ray Crystallography

24.0K
The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
24.0K
Protein Organization01:24

Protein Organization

6.6K
Proteins are polymers of amino acid residues. They are versatile and responsible for different cellular functions, including DNA replication, molecular transport, catalysis, and structural support. Proteins have a hierarchical structure comprising at least three levels of organization: primary, secondary, and tertiary structure. Some large proteins have a quaternary structure where individual protein subunits are linked together.
The primary structure of a protein is its amino acid sequence....
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Updated: Jul 24, 2025

A Protocol for Computer-Based Protein Structure and Function Prediction
16:41

A Protocol for Computer-Based Protein Structure and Function Prediction

Published on: November 3, 2011

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結晶構造の予測のための最適性保証

Vladimir V Gusev1,2, Duncan Adamson1, Argyrios Deligkas1,3

  • 1Leverhulme Research Centre for Functional Materials Design, Materials Innovation Factory, University of Liverpool, Liverpool, UK.

Nature
|July 5, 2023
PubMed
まとめ
この要約は機械生成です。

新素材の結晶構造の予測は 極めて重要です この研究は,エネルギー最適性を保証するグローバル最適の識別のための組み合わせと連続的な最適化を組み合わせた新しいアルゴリズムを導入します.

さらに関連する動画

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins
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Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins

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Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
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Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

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関連する実験動画

Last Updated: Jul 24, 2025

A Protocol for Computer-Based Protein Structure and Function Prediction
16:41

A Protocol for Computer-Based Protein Structure and Function Prediction

Published on: November 3, 2011

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Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins
05:08

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins

Published on: July 8, 2025

133
Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
10:58

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

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科学分野:

  • 材料科学
  • コンピュータ化学
  • クリスタルグラフィー

背景:

  • 結晶材料は現代技術にとって不可欠で その性質は原子構造によって決まります
  • クリスタル構造の予測は 新しく機能的な材料を設計する上で 鍵となるものです
  • 構造を予測する現在のヒューリスティック方法は,最低エネルギー構成を見つける保証がない.

研究 の 目的:

  • エネルギー最適性を保証した結晶構造の予測方法を開発する.
  • 結晶構造の予測とアルゴリズムの理論との関係を確立する.
  • 予測または観測された物質構造の決定的なエネルギー状態を提供する.

主な方法:

  • 結晶構造の予測を整数プログラミング問題として,全局的な最適値を見つける.
  • 組み合わせと継続的な最適化技術を組み合わせる
  • ユニットセル内の最終的な原子位置を決定するために,その後のローカル最小化を使用します.

主要な成果:

  • 最低エネルギー周期的な原子配列を格子で確認する.
  • エネルギー最適性を証明した重要な無機材料の正しい構造を直接決定する.
  • 結晶構造の予測のためのアルゴリズムの理論との接続の確立.

結論:

  • 開発されたアルゴリズムは,エネルギー保証付きの結晶構造予測の方法を提供します.
  • このアプローチは,既存のおよび将来の構造予測方法論の基礎となる.
  • 配列は原子構成の複合的複雑性を扱う量子アニラーに適しています.