# 程序代写代做代考 DNA matlab chain 4G1. MATHEMATICAL BIOLOGY OF THE CELL

4G1. MATHEMATICAL BIOLOGY OF THE CELL

COURSEWORK 2

Write a report that addresses all the questions below. It should include figures and snapshots

of your simulations. Provide your codes in an appendix. The report should not exceed 5 pages

(excl. appendix) and is due Thursday, March 23 by 4pm on moodle. Submit a single PDF,

combining the coversheet and the report.

I. Brownian particle in a harmonic potential. The equation governing the dynamics of an

inertialess Brownian particle in a harmonic potential at time t is

(1) 0 = −ζ ṙ(t)− kr(t) + fr(t)

with E[fr(t)] = 0

E[fr,i(t1)fr,j(t2)] = 2ζkBTδijδ(t1 − t2)

where δij = 1 if i = j (0 otherwise) and i, j = x, y, z.

I.1. (5 points) Solve for E[r(t)2] with the initial condition r(0) = 0. Define τ = ζ/k.

I.2. (5 points) Discuss the limits of E[r(t)2] for t� τ and t� τ .

I.3. (15 points) Perform a Brownian Dynamics simulation to check your results.

Hint 1: The Matlab code BD_free_motion.m below computes the trajectory of a free particle

(k = 0) using an explicit Euler method with time step ∆t:

ri+1 = ri +

√

2D∆tbi

where D = kBT

ζ

, ri = r(t = i∆t) and bi is a random vector where each coordinate is independent,

normally distributed with zero mean and unit variance.

1 function result=BD free motion(dim,N steps) % dim: dimension

2 % N steps: number of time steps

3

4 delta t = 0.001; % Time step

5 diff = 1.0000; % Diffusion coefficient

6 Std BF = sqrt(2*diff*delta t); % Standard deviation of Brownian force

7

8 r = zeros(dim,N steps+1); % Initial array of positions

9

10 % Brownian Dynamics

11 for i=1:N steps

12 r(:,i+1) = r(:,i) + Std BF * normrnd(0,1,[dim,1]);

13 end

14

15 result = r; % the result

16 end

Hint 2: In fact, a computer can only deal with dimensionless numbers. For the Brownian

Dynamics simulation, you need to choose characteristic scales of time, length and energy. Let’s

call these θ, λ and � respectively. You then define t̃ = t/θ the dimensionless time and r̃i = r

(

t =

iθ∆t̃

)

/λ the dimensionless position at the dimensionless discretized time i∆t̃. A natural choice

1

2 COURSEWORK 2

for these scales in the case of the trapped particle described by Eq. (1) is θ = τ , λ =

√

kBT/k

and � = kBT . In that case, you may verify that the explicit Euler method reduces to:

r̃i+1 =

(

1−∆t̃

)

r̃i +

√

2∆t̃ bi

and find the theoretical dimensionless expression E

[(

r

(

t = θt̃

)

/λ

)2]

= E[r̃

(

t̃

)2

] using your result

from question I.1.

II. Force-extension of DNA. We want to study the mechanical response of a single DNA

molecule. We model the DNA as a bead-spring chain, made of N + 1 particles connected by

N springs. The springs all have a stiffness κ and length at rest `. The position of the bead

n ∈ {0 . . . N} at the discretized time i∆t is written rn,i.

p p

II.1. (10 points) It is now more convenient to use λ = `, θ = ζ`

2

kBT

, � = kBT as the characteristic

scales for the simulation (see Hint 2 above). We thus introduce r̃n,i = rn,i/λ and t = θt̃,

as well as the dimensionless spring constant k = κ`

2

kBT

. For the bead-spring model, show

that the dimensionless Euler integration method is written, with i ≥ 0 and 1 ≤ n ≤ N−1:

r̃n,i+1 = r̃n,i − ∆t̃

[

k f(r̃n,i − r̃n−1,i) + k f(r̃n,i − r̃n+1,i)

]

+

√

2∆t̃ bn,i

r̃0,i+1 = r̃0,i − ∆t̃

[

k f(r̃0,i − r̃1,i) + p̃

]

+

√

2∆t̃ b0,i

r̃N,i+1 = r̃N,i− ∆t̃

[

k f(r̃N,i − r̃N−1,i)− p̃

]

+

√

2∆t̃ bN,i

where f(a) = a(1− |a|−1) and p̃ = p`

kBT

is the dimensionless pulling force.

II.2. (40 points) Perform the simulation for various values of the pulling force p̃ = p̃x̂ and

calculate the chain’s extension ẽ = E

[(

r̃N − r̃0

)

· x̂

]

in the direction of the force (x̂ being

the unit vector in this direction). Show in particular how the force-extension curve p̃ vs.

ẽ, depends on k and N .

II.3. (15 points) Prove that the expression for the force-extension curve of the freely-jointed

chain with links of length ` is:

e

N`

= coth

(

p`

kBT

)

−

kBT

p`

Compare it with your simulation results and discuss the similarities and differences.

II.4. (10 points) You will find on moodle some experimental data for the force-extension of

λ-phage dsDNA, which has a contour length of L = 32.7 µm and a persistence length of

53 nm (i.e. a Kuhn length ` = 106 nm). Compare the data with the freely-jointed chain

model, and with the following interpolation for the worm-like chain model:

p`

2kBT

=

1

4

(

1−

e

L

)−2

−

1

4

+

e

L

In both cases, discuss the similarities and differences.