技术服务
发布时间：2018/03/15 产品服务 浏览次数：8182
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 | 2016IF | Details |
|---|---|---|
| Human transporters, PEPT1/2, facilitate melatonin transportation into mitochondria of cancer cells: An implication of the therapeutic potential | 10.391 | 查看 |
| A Novel MPEG-PDLLA-PLL Copolymer for Docetaxel Delivery in Breast Cancer Therapy | 8.766 | 查看 |
| Fluorescent Detection of Tadalafil Based on Competitive Host–Guest Interaction Using p-Sulfonated Calix[6]arene Functionalized Graphene | 7.504 | 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 Probes | 6.32 | 查看 |
| Dioscin induces prostate cancer cell apoptosis through activation of estrogen receptor-β | 5.965 | 查看 |
| Inhibition of melatonin metabolism in humans induced by chemical components from herbs and effective prediction of this risk using a computational model | 5.491 | 查看 |
| An affinity improved single-chain antibody from phage display of a library derived from monoclonal antibodies detects fumonisins by immunoassay | 4.95 | 查看 |
| New strategy for renal fibrosis: targeting Smad3 proteins for ubiquitination and degradation | 4.581 | 查看 |
| A highly potent CDK4/6 inhibitor was rationally designed to overcome blood brain barrier in gliobastoma therapy | 4.519 | 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 prediction | 4.48 | 查看 |
| Study of the binding mechanism between aptamer GO18-T-d and gonyautoxin 1/4 by molecular simulation | 4.123 | 查看 |
| Indicator displacement assay for cholesterol electrochemical sensing using a calix[6]arene functionalized graphene-modified electrode | 3.885 | 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 simulation | 3.671 | 查看 |
| Protective effects of dioscin against doxorubicin-induced nephrotoxicity via adjusting FXR-mediated oxidative stress and inflammation | 3.582 | 查看 |
| Chicoric Acid Ameliorates Lipopolysaccharide-Induced Oxidative Stress via Promoting the Keap1/Nrf2 Transcriptional Signaling Pathway in BV-2 Microglial Cells and Mouse Brain | 3.154 | 查看 |
| Electrochemical detection of cholesterol based on competitive host–guest recognition using a β-cyclodextrin/poly(N-acetylaniline)/graphene-modified electrode | 3.108 | 查看 |
| Synthesis, structure–activity relationship and biological evaluation of novel arylpiperzines as α1A/1D-AR subselective antagonists for BPH | 2.93 | 查看 |
| Non-antibiotic agent ginsenoside 20(S)-Rh2 enhanced the antibacterial effects of ciprofloxacin in vitro and in vivo as a potential NorA inhibitor | 2.896 | 查看 |
| Investigation of the Interaction of Naringin Palmitate with Bovine Serum Albumin: Spectroscopic Analysis and Molecular Docking | 2.806 | 查看 |
| Theoretical Insights into Imidazolidine Oxidation of Imidacloprid by Cytochrome P450 3A4 | 1.754 | 查看 |
| Identification of neprilysin as a potential target of arteannuin using computational drug repositioning | 0.474 | 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 | 2016IF | Details |
|---|---|---|
| The α-chymotrypsin-catalyzed Povarov reaction: one-pot synthesis of tetrahydroquinoline derivatives | 9.125 | 查看 |
| Molecular dynamics simulation of the interaction between dense-phase carbon dioxide and the myosin heavy chain | 4.292 | 查看 |
| Probing the Characterization of the Interaction of Aflatoxins B1 and G1 with Calf Thymus DNA In Vitro | 3.03 | 查看 |
化学材料
| 发表文章 | 2016IF | Details |
|---|---|---|
| Lipase‐Initiated Tandem Biginelli Reactions via in situ‐Formed Acetaldehydes in One Pot: Discovery of Single‐Ring Deep Blue Luminogens | 5.646 | 查看 |
| Mechanistic studies of the copolymerization between ethyl diazoacetate and cinnamaldehyde | 5.375 | 查看 |
| Copolymerization of alkyl diazoacetates with α,β-unsaturated aldehydes: synthesis and application | 5.375 | 查看 |
| 1,4-Dihydropyridines: discovery of minimal AIEEgens and their mitochondrial imaging applications | 4.543 | 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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