Research progress in the application of computational pharmaceutics in nanodiamonds
XU Rui
ZHU Jing-yi
ZHAO Zun-liang
SUN Hui-xin
LIU Xi-ning
OUYANG De-fang
CUI Ya-nan
Abstract：Objective:To systematically elucidate the pivotal role of computational pharmaceutics in unveiling the structure-function relationships of nanodiamond(ND),addressing the challenges posed by their microscopic complexity in experimental research.Methods:This review focused on multi-scale computational approaches,including molecular dynamics(MD)simulation,density functional theory(DFT),and machine learning,summarizing their application strategies and progress in ND research.Results:Computational simulations successfully revealed the pH-responsive drug release mechanisms governed by ND surface modifications,the influence of shape and charge on transmembrane behavior,and the optical stability of vacancy centers(e.g.,NV/SiV).The simulation results showed strong agreement with experimental observations and provided atomic-scale insights into ND dispersion properties and interfacial interactions.Conclusion:Computational pharmaceutics serves as a core driver for the rational design and application development of ND.Advancing high-precision machine learning potentials and deep multi-scale coupling will accelerate innovative applications of ND in cutting-edge fields such as precision medicine and biosensing.
Keywords：computational pharmaceuticsnanodiamondmolecular dynamics simulationquantum mechanical simulationmachine learning
Publication Date：2026-06-30
Online Publishing Date：2026-08-14(First online date of this platform, not the publication date of the document)
Pages：8( 1270-1277 )