Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization

Area of Science:

• Chemical Dynamics
• Computational Chemistry
• Materials Science

Background:

• The Bell-Evans-Polanyi (BEP) principle traditionally applies to chemical reactions crossing a transition state.
• Molecular dynamics (MD) simulations explore complex energy landscapes beyond simple reaction coordinates.

Purpose of the Study:

• To extend the Bell-Evans-Polanyi principle to molecular dynamics trajectories.
• To investigate the energy dependence of trajectory crossings in complex energy landscapes.

Main Methods:

• Analysis of molecular dynamics trajectories.
• Application of the extended Bell-Evans-Polanyi principle to computational chemistry problems.

Main Results:

• A novel molecular dynamics Bell-Evans-Polanyi principle is established.
• Low-energy MD trajectories are more likely to reach low-energy local minima.
• High-energy trajectories are less likely to favor specific low-energy minima.

Conclusions:

• The extended BEP principle offers insights into navigating funnellike energy landscapes.
• Optimized MD trajectories with energies slightly above barrier heights accelerate global minimum searches.
• This principle enhances global optimization strategies in computational materials design and drug discovery.