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技术服务

发布时间:2018/03/15 产品服务 浏览次数:2214

分迪科技致力于将理论计算与试验相结合,为生物医药、化学材料、食品环境等领域的研究开发人员提供专业的分子模拟技术服务。

我们认为计算模拟和试验就像人的两条腿,计算模拟可以开拓和指导试验的方向,试验可以验证和修正计算模拟的推测,两条腿协同行走,我们才能到达科学的目的地。

 

研究内容:我们可为您进行药物的虚拟筛选与设计、量子化学计算、中药网络信息学研究、生物分子间的相互作用机理研究、酶催化反应机制研究等。

 

技术手段:

1、分子对接:从分子层面,静态地研究蛋白-小分子、蛋白-蛋白、DNA-小分子、DNA-蛋白质等体系的相互作用。

2、同源模建:构建未知结构的蛋白三维结构,用以后续的基于蛋白三维结构的药物设计和酶催化,或者蛋白-蛋白相互作用等研究。

3、分子动力学:从分子层面动态地研究蛋白-小分子、蛋白-蛋白、载体材料-药物等体系相互作用的过程,探索体系的稳定性等性质。

4、虚拟筛选:基于全球最大的天然产物化合物库IBScreen,采用分子对接的方法进行药物筛选,还可为您购买筛选到的化合物用于生物测活。

5、药效团:构建基于受体、配体的药效团,用以筛选潜在有活性的药物

6、3D-QSAR:构建基于受体、配体的3D-QSAR模型,用以筛选具有潜在有活性的药物。

7、药物设计:基于受体三维结构,运用骨架跃迁、R基团替换、碎片生长等方法进行全新药物设计;也可根据药物分子相似性搜索,发现具有潜在活性的药物。

8、量化计算:采用量子化学方法预测小分子荧光探针的结构和发光性质,酶催化代谢机制等研究;结合分子动力学,可开展QM/MM计算,研究酶催化的详细作用机理。

详细参数

生物医药

发表文章2016IFDetails
Human transporters, PEPT1/2, facilitate melatonin transportation into mitochondria of cancer cells: An implication of the therapeutic potential10.391查看
A Novel MPEG-PDLLA-PLL Copolymer for Docetaxel Delivery in Breast Cancer Therapy8.766查看
Fluorescent Detection of Tadalafil Based on Competitive Host–Guest Interaction Using p-Sulfonated Calix[6]arene Functionalized Graphene7.504查看
New target for inhibition of bacterial RNA polymerase: ‘switch region’6.635查看
Nanopore-Based Selective Discrimination of MicroRNAs with Single-Nucleotide Difference Using Locked Nucleic Acid-Modified Probes6.32查看
Dioscin induces prostate cancer cell apoptosis through activation of estrogen receptor-β5.965查看
Inhibition of melatonin metabolism in humans induced by chemical components from herbs and effective prediction of this risk using a computational model5.491查看
An affinity improved single-chain antibody from phage display of a library derived from monoclonal antibodies detects fumonisins by immunoassay4.95查看
New strategy for renal fibrosis: targeting Smad3 proteins for ubiquitination and degradation4.581查看
A highly potent CDK4/6 inhibitor was rationally designed to overcome blood brain barrier in gliobastoma therapy4.519查看
Drug interaction study of natural steroids from herbs specifically toward human UDP-glucuronosyltransferase (UGT) 1A4 and their quantitative structure activity relationship (QSAR) analysis for prediction4.48查看
Study of the binding mechanism between aptamer GO18-T-d and gonyautoxin 1/4 by molecular simulation4.123查看
Indicator displacement assay for cholesterol electrochemical sensing using a calix[6]arene functionalized graphene-modified electrode3.885查看
Studies of DNA-binding properties of lafutidine as adjuvant anticancer agent to calf thymus DNA using multi-spectroscopic approaches, NMR relaxation data, molecular docking and dynamical simulation3.671查看
Protective effects of dioscin against doxorubicin-induced nephrotoxicity via adjusting FXR-mediated oxidative stress and inflammation3.582查看
Chicoric Acid Ameliorates Lipopolysaccharide-Induced Oxidative Stress via Promoting the Keap1/Nrf2 Transcriptional Signaling Pathway in BV-2 Microglial Cells and Mouse Brain3.154查看
Electrochemical detection of cholesterol based on competitive host–guest recognition using a β-cyclodextrin/poly(N-acetylaniline)/graphene-modified electrode3.108查看
Synthesis, structure–activity relationship and biological evaluation of novel arylpiperzines as α1A/1D-AR subselective antagonists for BPH2.93查看
Non-antibiotic agent ginsenoside 20(S)-Rh2 enhanced the antibacterial effects of ciprofloxacin in vitro and in vivo as a potential NorA inhibitor2.896查看
Investigation of the Interaction of Naringin Palmitate with Bovine Serum Albumin: Spectroscopic Analysis and Molecular Docking2.806查看
Theoretical Insights into Imidazolidine Oxidation of Imidacloprid by Cytochrome P450 3A41.754查看
Identification of neprilysin as a potential target of arteannuin using computational drug repositioning0.474查看
藿香正气滴丸治疗功能性消化不良的网络药理学研究中国新药杂志查看

食品环境

发表文章2016IFDetails
The α-chymotrypsin-catalyzed Povarov reaction: one-pot synthesis of tetrahydroquinoline derivatives9.125查看
Molecular dynamics simulation of the interaction between dense-phase carbon dioxide and the myosin heavy chain4.292查看
Probing the Characterization of the Interaction of Aflatoxins B1 and G1 with Calf Thymus DNA In Vitro3.03查看

化学材料

发表文章2016IFDetails
Lipase‐Initiated Tandem Biginelli Reactions via in situ‐Formed Acetaldehydes in One Pot: Discovery of Single‐Ring Deep Blue Luminogens5.646查看
Mechanistic studies of the copolymerization between ethyl diazoacetate and cinnamaldehyde5.375查看
Copolymerization of alkyl diazoacetates with α,β-unsaturated aldehydes: synthesis and application5.375查看
1,4-Dihydropyridines: discovery of minimal AIEEgens and their mitochondrial imaging applications4.543查看
A high quantum yield two-way conversion luminescent oligomer: 1,4-butanediol-bis(5-carbonyl-3-carbethoxy-2-pyrazoline)3.108查看

 

 

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