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计算机辅助药物设计
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PyMol视频教程

 

 

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PyMol主页
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1. PyMOL_ Active Sites in Minutes (Using only Sequence Info!) || 2

2. PyMOL_ Working with Scenes (will save your butt!) || 2

3. PyMOL_ Labels (That actually look good!) || 2

4. PyMOL_ Let's make a MOVIE || 2

5. PyMOL_ Build Your Own Sequences (for Learners & Instructors) || 2

6. PyMOL_ Superimpose (& Amazing NMR Structures!) || 2

7.PyMOL Tutorial_ Modeling the SARS-CoV-2 RBD Interactions with ACE (COVID-19 Coronavirus) || 2

8. SARS-CoV-2 Structure (COVID-19 Coronavirus) || 2

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Tutorial 5: Basics of Pymol Part 1 (downloading, color coding, saving) || 2

Tutorial 5: Basics of Pymol Part 2 (measuring tool, polar contacts, mutagenesis) || 2

Tutorial 5: Basics of Pymol Part 3 (deleting amino acid residues, forming a peptide bond) || 2

 

Molecular Visualization Using PyMOL: 1 Introduction/User Interface | Bevan Brown Lab || 2


Molecular Modeling Using PyMOL: 2 Measurements and Labeling | Bevan Brown Lab || 2

Molecular Modeling Using PyMOL: 3 Guide to Good Visualizations | Bevan Brown Laboratory || 2

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Pymol for Beginners - video 1: orientation || 2

Pymol for Beginners - video 2: labels || 2

Pymol for Beginners - video 3: measurements || 2

Pymol for Beginners - video 4: H-bonds || 2

Pymol for Beginners - video 5: alignment || 2

Pymol for Beginners - video 6: mutagenesis || 2

 

计算机辅助药物设计

计算机辅助药物设计(computer aided drug design)是以计算化学为基础,通过计算机的模拟、计算和预测药物与受体生物大分子之间的关系,设计和优化先导化合物的方法。计算机辅助药物设计实际上就是通过模拟和计算受体与配体的这种相互作用,进行先导化合物的优化与设计。计算机辅助药物设计包括活性位点分析法、数据库搜寻、全新药物设计等。

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