Computational Screening of Infrared Resonant Bands in Cholesterol Monohydrate for Selective Laser Lithotripsy of Cholesterol Gallstones
- 1Shandong University , , ,
- 2Shandong Gutian Electronic Technology co., ltd , ,
- 3Weihai Research Institute of Industrial Technology of Shandong University , ,
Abstract
Cholelithiasis remains a common digestive disorder, with cholesterol gallstones accounting for the vast majority of cases. Current laser lithotripsy for cholesterol gallstones relies primarily on nonselective photothermal and photoacoustic effects, which do not fully exploit the crystallographic and molecular structural features of cholesterol monohydrate (CMH). To address this, we propose a frequency-screening framework based on photon-phonon resonant absorption (PPRA) for evaluating the CMH intermolecular hydrogen-bonded interface. Using a truncated cholesterol monohydrate (TCMH)model that preserves the core interlayer interaction network, we combined density functional theory (DFT) with atoms in molecules (AIM) topological analysis to characterize the localized interfacial O–H modes and their hydrogen-bond environments. Four interfacial O–H stretching modes at 3007, 3162, 3207, and 3272 cm–1 were retained based on their displacement patterns and relative infrared (IR) intensities. A water spectrum calculated at the same theoretical level was then used to characterize the relative water background. The static score, relative TCMH IR score, and low-water-background score were combined through an equal-exponent geometric mean. The four modes show different characteristics across these scores, indicating that candidate bands should be compared using multiple factors. The resulting scores provide a relative testing order of the candidate mid-infrared regions within the present model. They do not constitute an absolute TCMH-to-water absorption comparison.
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BibTeX
@article{xia2026computational,
title = {{Computational Screening of Infrared Resonant Bands in Cholesterol Monohydrate for Selective Laser Lithotripsy of Cholesterol Gallstones}},
author = {Yuqi Xia and Zhengfei Wen and Yawen Li and Yifan Guan and Sicheng Liu and Zhe Wang and Hongliang Li and Zhengyuan Wang and Peng Zhang},
journal = {ACS Omega},
year = {2026},
month = oct,
doi = {10.1021/acsomega.6c04810},
url = {https://pubs.acs.org/acsodf/article/11/42/64694/5448926/Computational-Screening-of-Infrared-Resonant-Bands},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - JOUR
TI - Computational Screening of Infrared Resonant Bands in Cholesterol Monohydrate for Selective Laser Lithotripsy of Cholesterol Gallstones
AU - Yuqi Xia
AU - Zhengfei Wen
AU - Yawen Li
AU - Yifan Guan
AU - Sicheng Liu
AU - Zhe Wang
AU - Hongliang Li
AU - Zhengyuan Wang
AU - Peng Zhang
PY - 2026
DA - 2026/10/12
JO - ACS Omega
DO - 10.1021/acsomega.6c04810
UR - https://pubs.acs.org/acsodf/article/11/42/64694/5448926/Computational-Screening-of-Infrared-Resonant-Bands
AB - Cholelithiasis remains a common digestive disorder, with cholesterol gallstones accounting for the vast majority of cases. Current laser lithotripsy for cholesterol gallstones relies primarily on nonselective photothermal and photoacoustic effects, which do not fully exploit the crystallographic and molecular structural features of cholesterol monohydrate (CMH). To address this, we propose a frequency-screening framework based on photon-phonon resonant absorption (PPRA) for evaluating the CMH intermolecular hydrogen-bonded interface. Using a truncated cholesterol monohydrate (TCMH)model that preserves the core interlayer interaction network, we combined density functional theory (DFT) with atoms in molecules (AIM) topological analysis to characterize the localized interfacial O–H modes and their hydrogen-bond environments. Four interfacial O–H stretching modes at 3007, 3162, 3207, and 3272 cm–1 were retained based on their displacement patterns and relative infrared (IR) intensities. A water spectrum calculated at the same theoretical level was then used to characterize the relative water background. The static score, relative TCMH IR score, and low-water-background score were combined through an equal-exponent geometric mean. The four modes show different characteristics across these scores, indicating that candidate bands should be compared using multiple factors. The resulting scores provide a relative testing order of the candidate mid-infrared regions within the present model. They do not constitute an absolute TCMH-to-water absorption comparison.
SN - 2470-1343
ER -