Facilitating Transition State Search with Minimal Conformational Sampling Using Reaction Graph.

Area of Science:

• Computational Chemistry
• Chemical Kinetics

Background:

• Elucidating transition states (TSs) is fundamental to understanding chemical reactions.
• Traditional TS search methods require significant effort in preparing input conformations.
• Existing automated methods for generating conformations involve extensive conformational space exploration, which is computationally intensive.

Purpose of the Study:

• To develop a new approach for generating reaction conformations for TS searches with minimal reliance on sampling.
• To overcome the limitations of exhaustive conformational space exploration in automated TS search methods.

Main Methods:

• A novel method constructs a pseudo-TS structure based on a reaction graph detailing bond formation and dissociation.
• The pseudo-TS structure is modified to generate reactant and product conformations.
• The approach minimizes the need for extensive conformational sampling.

Main Results:

• The method successfully generated suitable conformations for TS searches across three benchmark datasets.
• The approach demonstrated consistent performance without requiring extensive sampling.
• This significantly improves the applicability of automated TS searches.

Conclusions:

• The proposed method offers a valuable tool for automating TS searches in chemical reactions.
• It has broad applications in reaction mechanism analysis and network exploration.
• This approach streamlines the process of understanding complex chemical transformations.