Challenges in the simulation of enzymatic transition states with emerging multireference character

• URL: http://arxiv.org/abs/2607.09769v1
• Date: Tue, 07 Jul 2026 13:19:49 GMT
• Title: Challenges in the simulation of enzymatic transition states with emerging multireference character
• Abstract summary: Highly successful drugs, such as transition-state inhibitors, were designed by mimicking the precise geometry of enzymatic transition states.<n>A central challenge during such a quantum chemistry simulation is that classical single-reference method can deviate substantially from the exact energy at strongly correlated transition states.<n>We present a proprietary PexMachina solver which reproduces the exact ground-state energy throughout the transition state scan.
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• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Highly successful drugs, such as transition-state inhibitors, were designed by mimicking the precise geometry of enzymatic transition states, a strategy that requires quantum chemistry accurate enough to specify molecular structure at sub-Å resolution. A central challenge during such a quantum chemistry simulation is that classical single-reference method can deviate substantially from the exact energy at strongly correlated transition states. We study the breakdown due to multireference character by studying a model system with a multireference transition state. In this work we present a proprietary PexMachina solver which reproduces the exact ground-state energy throughout the transition state scan, while single-reference methods struggle for certain geometries to achieve chemical accuracy.

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