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Related Concept Videos

Catalysis02:50

Catalysis

The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.
Catalysis01:27

Catalysis

Catalysis influences the rate of chemical reactions by providing an alternative reaction pathway with lower activation energy. A catalyst speeds up a reaction, but it is not consumed during the process. The fundamental principle of catalysis is the ability of a catalyst to alter the reaction mechanism, often introducing a more efficient pathway than the uncatalyzed process.In a catalyzed reaction, the catalyst participates directly in the reaction mechanism. It interacts with reactants to form...
Heterogeneous Catalysis01:22

Heterogeneous Catalysis

Heterogeneous catalysis involves a catalyst in a different phase from the reactants. It is a process where the catalyst and the reactants are in distinct phases, typically solid and gas or liquid.Most heterogeneous catalysts are metals, metal oxides, or acids. The list includes transition metals like iron (Fe), cobalt (Co), nickel (Ni), palladium (Pd), platinum (Pt), chromium (Cr), manganese (Mn), tungsten (W), silver (Ag), and copper (Cu). These metals possess partially vacant d orbitals that...
Transition State Theory01:25

Transition State Theory

Transition-state theory, also known as activated-complex theory, provides a molecular-level explanation of reaction rates in both gas-phase and solution-phase reactions. It extends earlier kinetic models by considering the formation of a short-lived, high-energy configuration during a reaction.The progress of a chemical reaction can be represented using a reaction profile, which plots potential energy against the reaction coordinate. As two reactant molecules approach one another, their...
Introduction to Mechanisms of Enzyme Catalysis01:13

Introduction to Mechanisms of Enzyme Catalysis

For many years, scientists thought that enzyme-substrate binding took place in a simple "lock-and-key" fashion. This model stated that the enzyme and substrate fit together perfectly in one instantaneous step. However, current research supports a more refined view scientists call induced fit. The induced-fit model expands upon the lock-and-key model by describing a more dynamic interaction between enzyme and substrate. As the enzyme and substrate come together, their interaction causes a mild...
Introduction to Mechanisms of Enzyme Catalysis01:13

Introduction to Mechanisms of Enzyme Catalysis

For many years, scientists thought that enzyme-substrate binding took place in a simple "lock-and-key" fashion. This model stated that the enzyme and substrate fit together perfectly in one instantaneous step. However, current research supports a more refined view scientists call induced fit. The induced-fit model expands upon the lock-and-key model by describing a more dynamic interaction between enzyme and substrate. As the enzyme and substrate come together, their interaction causes a mild...

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Related Experiment Video

Updated: Jun 6, 2026

Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes
12:08

Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes

Published on: June 24, 2022

Catalysis: transition-state molecular recognition?

Ian H Williams1

  • 1Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom. i.h.williams@bath.ac.uk

Beilstein Journal of Organic Chemistry
|November 19, 2010
PubMed
Summary
This summary is machine-generated.

Understanding the transition state (TS) is crucial for catalysis. Computational studies reveal that focusing solely on attractive interactions can hinder catalyst design, emphasizing the importance of TS structure knowledge.

Keywords:
catalysiscomputational simulationenzymesmolecular recognitiontransition state

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Development of Heterogeneous Enantioselective Catalysts using Chiral Metal-Organic Frameworks (MOFs)

Published on: January 17, 2020

Area of Science:

  • Biochemistry
  • Computational Chemistry
  • Enzyme Kinetics

Background:

  • Catalysis is fundamentally a transition state (TS) molecular recognition event.
  • Knowledge of TS structure is essential for designing TS analogues and synthetic catalysts.
  • Reactant binding can be inhibitory, challenging catalyst design strategies focused solely on attractive interactions.

Purpose of the Study:

  • To illustrate the fundamental concept of transition state recognition in catalysis using computational modeling.
  • To analyze free-energy changes in enzyme-catalyzed reactions and compare them to model systems.
  • To investigate the impact of enzyme structure on substrate binding and catalytic efficiency.

Main Methods:

  • Computational modeling studies, including hybrid quantum-mechanical/molecular-mechanical molecular dynamics simulations.
  • Analysis of free-energy changes along the reaction coordinate for S(N)2 methyl transfer.
  • Case study of a xylanase enzyme to examine molecular recognition and the effect of mutations.

Main Results:

  • Demonstrated that reactant binding can be intrinsically inhibitory to catalysis.
  • Computed free-energy profiles for catechol-O-methyl transferase (an enzyme) and a model reaction in water.
  • Showcased how a xylanase enzyme stabilizes a substrate in an unfavorable conformation, with a single mutation significantly altering activation energy.

Conclusions:

  • Transition state structure knowledge is paramount for effective catalyst design.
  • Enzyme active sites employ specific strategies beyond simple attractive interactions to achieve catalysis.
  • Subtle structural changes in enzymes can have profound effects on catalytic activity and reaction energetics.