Computationally Efficient Yet Quantitatively Accurate Scaled MP2 Protocols for the Prediction of Weak Interaction Energies in Complex Biological Systems.

ABSTRACT: In this study, we introduce a set of novel computational strategies based on second-order Mo̷ller-Plesset perturbation theory (MP2), enhanced through acceleration techniques, such as the resolution of the identity (RI). These approaches are further refined via spin-component scaling (SCS), following Grimme's methodology, and are specifically calibrated for the quantitatively accurate prediction of weak interaction energiesinteractions that play a critical role in biological systems. Among the developed methods, three variants exhibit outstanding performance, surpassing the accuracy of several state-of-the-art, nondynamical electronic structure techniques. Benchmarking against a comprehensive data set of 274 dimerization energies, computed at the CCSD-(T)/CBS level of theory, reveals that

SUBMITTER: Soriano-Agueda L 

PROVIDER: S-EPMC12409536 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature