Machine Learning Approach to Vertical Energy Gap in Redox Processes.

ABSTRACT: A straightforward approach to calculating the free energy change (ΔG) and reorganization energy of a redox process is linear response approximation (LRA). However, accurate prediction of redox properties is still challenging due to difficulties in conformational sampling and vertical energy-gap sampling. Expensive hybrid quantum mechanical/molecular mechanical (QM/MM) calculations are typically employed in sampling energy gaps using conformations from simulations. To alleviate the computational cost associated with the expensive QM method in the QM/MM calculation, we propose machine learning (ML) methods to predict the vertical energy gaps (VEGs). We tested several ML models to predict the VEGs and observed that simple models like linear regression show excellent performance (mean a

SUBMITTER: Sarangi R 

PROVIDER: S-EPMC11325558 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature