生物大分子的计算机模拟就业,生物大分子计算机模拟.PDF

生物大分子计算机模拟

1 绪论(Introduction )

主讲：张志勇(Zhiyong Zhang )

zzyzhang@

电话(Tel )

课件下载地址：

/~zzyzhang

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Three ways to “do” sciences

Experimental Theoretical

Computational

Computational sciences have been expanding rapidly

1) Complexity of problems and amount of experimental data are

both increasing rapidly;

2) Computational resources are now widely available;

3) More researchers trained to work with computation;

4) A positive feed-back loop between 1) and 2/3) .

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Bridge different levels of knowledge

Before computer simulation:

microscopic data and theory

approximate analytical theories

measurable properties in real experiments

Computer simulation:

microscopic data and theory

computable microscopic model

”exact” computer experiments

”measurable” properties in computer experiments

measurable properties in real world

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Advantages

It is often easier to handle complexity in silico than

in real world.

a) Truly controllable experimental context

b) Easier decoupling of compounding factors

c) Lower costs

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计算生物学分支

1. 从计算细胞生物学到计算系统生物学

Computation on systems data: physiology

2. 从计算分子生物学到生物信息学

Computation on 1D data: sequence

3. 从计算化学到大分子体系的计算机模拟

Computation on 3D data: structure and dynamics

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