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The key to understanding the fundamental processes of catalysis is the transition state (TS): indeed, catalysis is a transition-state molecular recognition event. Practical objectives, such as the design of TS analogues as...

Catalysis transition state molecular recognition computational simulation Enzymes

Takai olefination alkenyl iodides salicylaldehydes stereoselectivity transition state

The key to understanding the fundamental processes of catalysis is the transition state (TS): indeed, catalysis is a transition-state molecular recognition event. Practical objectives, such as the design of TS analogues as...

Catalysis transition state molecular recognition computational simulation Enzymes

Monte Carlo simulations basin volumes free-energy calculation stochastic optimization transition state