Fragment-based quantum chemistry methods offer a means to sidestep the steep nonlinear scaling of electronic structure calculations so that large molecular systems can be investigated using high-level

NIAID Data Ecosystem30

Convergent Protocols for Computing Protein–Ligand Interaction Energies Using Fragment-Based Quantum Chemistry

蛋白质-配体相互作用能计算

片段化量子化学

Figshare2025-01-02 更新10

Dataset associated with the manuscript titled "Capturing non-local through-bond effects when fragmenting molecules for quantum chemical torsion scans"

量子化学

片段化量子化学

The dataset is a part of the supporting information of the fragmenter manuscript, which also describes how this dataset was generated in more detail. This dataset includes all fragments generated fr

NIAID Data Ecosystem30

DataSheet1_Fragment-Based Quantum Mechanical Calculation of Excited-State Properties of Fluorescent RNAs.PDF

"RNA研究"

片段化量子化学

Fluorescent RNA aptamers have been successfully applied to track and tag RNA in a biological system. However, it is still challenging to predict the excited-state properties of the RNA aptamer–fluorop

NIAID Data Ecosystem20