Jove
Visualize
お問い合わせ
JoVE
x logofacebook logolinkedin logoyoutube logo
JoVEについて
概要リーダーシップブログJoVEヘルプセンター
著者向け
出版プロセス編集委員会範囲と方針査読よくある質問投稿
図書館員向け
推薦の声購読アクセスリソース図書館諮問委員会よくある質問
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experimentsアーカイブ
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教員リソースセンター教員サイト
利用規約
プライバシーポリシー
ポリシー

関連する概念動画

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

100
Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
100
SN2 Reaction: Transition State02:26

SN2 Reaction: Transition State

10.1K
An SN2 reaction of an alkyl halide is a single-step process in which bond formation between the nucleophile and the substrate and bond breaking between the substrate and the halide occurs simultaneously through a transition state without forming an intermediate.
When the nucleophile approaches the electrophilic carbon with its lone pairs, the halide acts as a leaving group and moves away with the electron-pair bonded to the carbon. Dotted partial bonds represent the bonds being formed or broken...
10.1K
Cooperative Allosteric Transitions01:58

Cooperative Allosteric Transitions

2.3K
2.3K
Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

286
Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
Spin decoupling is usually achieved by...
286
Nuclear Overhauser Enhancement (NOE)01:07

Nuclear Overhauser Enhancement (NOE)

824
Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling.  This phenomenon, called the Nuclear Overhauser Enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring...
824
One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation01:24

One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation

706
This lesson introduces two critical methods in pharmacokinetics, the Wagner-Nelson and Loo-Riegelman methods, used for estimating the absorption rate constant (ka) for drugs administered via non-intravenous routes. The Wagner-Nelson method relates ka to the plasma concentration derived from the slope of a semilog percent unabsorbed time plot. However, it is limited to drugs with one-compartment kinetics and can be impacted by factors like gastrointestinal motility or enzymatic degradation.
On...
706

こちらも読む

関連記事

共著者、ジャーナル、引用グラフによってこの研究に関連する記事。

並び替え
Same author

Dual-Quenching Charge Transfer Unlocks Record Nitrate-to-Ammonia Photocatalytic Conversion in Redox-Active Eosin Y Polymers.

Advanced materials (Deerfield Beach, Fla.)·2026
Same author

HiMac: High-Throughput Initialization of Multidentate Adsorption Configurations for Geometry Relaxation and Transition-State Searches.

Journal of chemical theory and computation·2026
Same author

Triphenylene-Derived Polyimide Covalent Organic Frameworks for Efficient Photosynthesis of Hydrogen Peroxide.

Journal of the American Chemical Society·2026
Same author

Synergizing Mass Transfer and Exciton Dissociation in Nanoscale COFs for Efficient H<sub>2</sub>O<sub>2</sub> Photosynthesis.

Angewandte Chemie (International ed. in English)·2026
Same author

Dynamic Potassium Segregation Drives Cu<sup>2+</sup> → Cu<sup>+</sup> Transition and Redefines Alkali-Metal Promotion in Selective Propylene Epoxidation.

JACS Au·2026
Same author

Photothermal CO<sub>2</sub> methanation over (NiO/Ru<sup>0</sup>)/TiO<sub>2</sub> catalysts via hydrogen spillover.

Nature communications·2026
Same journal

Nuclear Gradients from Auxiliary-Field Quantum Monte Carlo and Their Applications in ML-Driven Geometry Optimization and Transition State Search.

Journal of chemical theory and computation·2026
Same journal

Correction to "Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems".

Journal of chemical theory and computation·2026
Same journal

Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy.

Journal of chemical theory and computation·2026
Same journal

Systematic Molecularity-Dependent Entropy Errors in Continuum/RRHO Solution Thermochemistry: Origin and Correction.

Journal of chemical theory and computation·2026
Same journal

After 100 Years of Quantum Mechanics: Toward a Constructive Observation-Centered Perspective.

Journal of chemical theory and computation·2026
Same journal

Sample-Based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds.

Journal of chemical theory and computation·2026
関連記事をすべて見る

関連する実験動画

Updated: Sep 8, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.3K

円形制約準ニュートン法:効率的かつ堅固な単端移行状態最適化アルゴリズム

Yinkai Wu1, Haifeng Wang1

  • 1State Key Laboratory of Green Chemical Engineering and Industrial Catalysis, Center for Computational Chemistry and Research Institute of Industrial Catalysis, East China University of Science and Technology, Shanghai 200237, People's Republic of China.

Journal of chemical theory and computation
|September 5, 2025
PubMed
まとめ
この要約は機械生成です。

カタリシスの移行状態を見つけるための 新しい円形の 制約された準ニュートン (CCQN) 方法を開発しました この効率的なアプローチは精度を向上させ,複雑な反応の初期推測への依存を軽減します.

さらに関連する動画

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.3K
Single-Molecule Tracking Microscopy - A Tool for Determining the Diffusive States of Cytosolic Molecules
10:20

Single-Molecule Tracking Microscopy - A Tool for Determining the Diffusive States of Cytosolic Molecules

Published on: September 5, 2019

8.3K

関連する実験動画

Last Updated: Sep 8, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.3K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.3K
Single-Molecule Tracking Microscopy - A Tool for Determining the Diffusive States of Cytosolic Molecules
10:20

Single-Molecule Tracking Microscopy - A Tool for Determining the Diffusive States of Cytosolic Molecules

Published on: September 5, 2019

8.3K

科学分野:

  • コンピュータ化学
  • 化学運動学
  • 材料科学

背景:

  • 移行状態の位置づけは,触媒反応のメカニズムを理解するために重要です.
  • シングルエンドの方法は効率的ですが,最初の推測には敏感です.
  • 既存の方法は 複雑なシステムの収束に苦労しています

研究 の 目的:

  • 異質な触媒における移行状態 (TS) の位置を特定するための堅牢で効率的な方法を開発する.
  • 最初の推測に対する単一の方法の感受性を克服する.
  • ハイ・スループット・スクリーニングとメカニズム研究のためのツールを提供すること.

主な方法:

  • 円形制約準ニュートン法 (CCQN) の導入
  • 状の制約を用いて 探求をの領域に導きます
  • 傾き曲線を交差した後の精細化のために,分割された合理的関数最適化を使用します.

主要な成果:

  • CCQNは150の移行状態最適化タスクで93.3%の成功率を達成しました.
  • この方法では,平均で約50回のエネルギー・フォース評価が必要でした.
  • 初期予想が悪かったとしても 強い強度と収束効率を示した.

結論:

  • CCQN 方法は,移行状態の検索に大幅な改善をもたらします.
  • 単一の方法の効率と初期条件に対する感度が低下している.
  • 計算による触媒の研究と発見のための貴重な新しいツールです.