Article(id=1321425790869291368, tenantId=1146029695717560320, journalId=1235980733773295621, issueId=1321425717926154257, articleNumber=null, orderNo=null, doi=10.20251/j.cnki.1003-3734.2026.12.006, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=null, receivedDateStr=null, revisedDate=null, revisedDateStr=null, acceptedDate=1770566400000, acceptedDateStr=2026-02-09, onlineDate=1792982059447, onlineDateStr=2026-10-26, pubDate=1782748800000, pubDateStr=2026-06-30, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1792982059447, onlineIssueDateStr=2026-10-26, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1792982059447, creator=13701087609, updateTime=1792982059447, updator=13701087609, issue=Issue{id=1321425717926154257, tenantId=1146029695717560320, journalId=1235980733773295621, year='2026', volume='35', issue='12', pageStart='1233', pageEnd='1344', issueExtLink='null', onlineDate='null', pubDate='1782748800000', pubDateStr='2026-06-30', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1792982042056, creator='13701087609', updateTime=1792982988069, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext={EN=IssueExt(id=1321429686186529703, tenantId=1146029695717560320, journalId=1235980733773295621, issueId=1321425717926154257, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1321429686186529704, tenantId=1146029695717560320, journalId=1235980733773295621, issueId=1321425717926154257, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null, downloadFileDto=null}, startPage=1270, endPage=1277, ext={EN=ArticleExt(id=1321425791024480617, articleId=1321425790869291368, tenantId=1146029695717560320, journalId=1235980733773295621, language=EN, title=Research progress in the application of computational pharmaceutics in nanodiamonds, columnId=null, journalTitle=Chinese Journal of New Drugs, columnName=null, runingTitle=null, highlight=null, articleAbstract=
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.
, authors=Rui XU
1, 2, Jing-yi ZHU
2, Zun-liang ZHAO
2, Hui-xin SUN
2, Xi-ning LIU
2, De-fang OUYANG
3, 4, *, Ya-nan CUI
2, *, authorsList=Rui XU, Jing-yi ZHU, Zun-liang ZHAO, Hui-xin SUN, Xi-ning LIU, De-fang OUYANG, Ya-nan CUI, authorCompany=null, correspAuthors=De-fang OUYANG, Ya-nan CUI, authorNote=null, correspAuthorsNote=null, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, fund=null), CN=ArticleExt(id=1321425791284527466, articleId=1321425790869291368, tenantId=1146029695717560320, journalId=1235980733773295621, language=CN, title=计算药剂学在纳米金刚石中的应用研究进展, columnId=1236330553964810454, journalTitle=中国新药杂志, columnName=综述, runingTitle=null, highlight=null, articleAbstract=
目的： 系统阐明计算药剂学在揭示纳米金刚石（nanodiamond, ND）结构与功能关系中的关键作用，以应对其实验研究中的微观复杂性挑战。
方法： 聚焦分子动力学模拟（molecular dynamics, MD）、密度泛函理论（density functional theory, DFT）及机器学习等多尺度计算方法，综述其在ND研究中的应用策略与进展。
结果： 计算模拟成功揭示了ND表面修饰对药物控释的pH响应机制、形状与电荷对跨膜行为的影响规律以及空位色心（NV/SiV）的光学稳定性。模拟结果与实验观测高度吻合，并为ND的分散特性、界面相互作用等提供了原子尺度洞察。
结论： 计算药剂学是推动ND理性设计与应用开发的核心驱动力，通过发展高精度机器学习势函数和深度多尺度耦合，将加速ND在精准医疗与生物传感等前沿领域的创新应用。
, authors=许瑞
1, 2, 朱静怡
2, 赵尊亮
2, 孙慧欣
2, 刘希宁
2, 欧阳德方
3, 4, *, 崔亚男
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1, 2, address=
1School of Pharmacy, Shandong Second Medical University, Weifang 261053, China
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1山东第二医科大学药学院，潍坊 261053
2济宁医学院药学院，日照 276826, bio={"content":"
许瑞，女，硕士研究生，主要从事药物递送及机制研究。E-mail: xuruiiii1024@163.com。
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许瑞，女，硕士研究生，主要从事药物递送及机制研究。E-mail: xuruiiii1024@163.com。
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2, address=
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3, 4, *, address=
3State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences (ICMS), University of Macau, Macao 999078, China
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3, 4, *, address=
3澳门大学中华医药研究院，中药质量研究国家重点实验室，澳门 999078
4澳门大学健康科学学院，澳门 999078, bio=null, bioImg=null, bioContent=null, aboutCorrespAuthor=null)}, companyList=[AuthorCompany(id=1321425791628460401, tenantId=1146029695717560320, journalId=1235980733773295621, articleId=1321425790869291368, xref=3, ext=[AuthorCompanyExt(id=1321425791636849010, tenantId=1146029695717560320, journalId=1235980733773295621, articleId=1321425790869291368, companyId=1321425791628460401, language=EN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=
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