Work

Data and analysis code for: Fourier Transform Method for Surface Area Burial

Year: 2026

Type: dataset

Abstract: Supporting data for "Fourier Transform Method for Surface Area Burial" (Tufts, Nguyen and Minh). Paired FFT and Shrake–Rupley buried surface areas for 177,000 poses at grid spacings of 0.5, 1.0 and 2.0 Å, the clash-filter fit input, the prepared structures, and the analysis scripts. Results cover the 177 complexes of the Protein–Protein Affinity Benchmark v2 that completed at all three spacings; 4GXU and 3A4S did not. The receptor grids (about 325 GB) and rotation ensembles (about 23 GB) are not included. Both are regenerated from the deposited structures with bpmfwfft (github.com/jimtufts/bpmfwfft).

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.21880100

Authors: Tufts, James, Nguyen, Thi Hong Ha, Minh, David D. L.

Institution: Illinois Institute of Technology

Language: English

Topic: Protein Structure and Dynamics

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: green

OpenAlex ID: W7202215342

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