community project mathcentre community project encouraging academics to share maths support resources All mccp resources are released under a Creative Commons licence mcccp-richard-3 For the help you need to support your course Mathematical Tools for Physical Sciences and Systems Biology This leaet is a summary of common mathematical denitions and properties used in Physical Sciences and Systems Biology, including matrix algebra, ordinary and partial differential equations, random processes & some numerical methods for integrating ODEs. Author: Morgiane Richard University of Aberdeen Reviewers: Mamen Romano & Ian Stanseld University of Aberdeen www.mathcentre.ac.uk Matrices and vectors become useful in multi-dimensional of r and c is: problems, e.g. systems of equations or dierential equations; hence it is important to know their properties. r·c= n X ai bi i=1 Multiplication of matrices: you can only multiply a maLinear independence trix A (l,m) with a matrix B (m,n) and you get a matrix The span of a set of vectors S = {v˜1 , v˜2 , · · · v˜n } is the of order (l,n). Then the matrix C = A · B has coecients: m set of all linear combinations of vectors v˜1 , v˜2 , · · · v˜n , i.e. X ci,j = ai,k bk,j the set of all the vectors written in the form: c1 v˜1 + c2 v˜2 + · · · + cn v˜n with (ci )1≤i≤n real numbers k=1 Trace of a square matrix A: this is the sum of all elements on the diagonal of A. Linear independence: a set of vectors {v˜1 , v˜2 , · · · v˜n } is linearly dependent if and only if: Determinant of a square matrix A: this is written |A| or det A. The determinant of a matrix A2,2 is either one of the vectors can be written as a linear combination of the other vectors; det A = a1,1 a2,2 − a1,2 a2,1 or: the equation c1 v˜1 + c2 v˜2 + · · · + cn v˜n = 0 has For matrices An,n of higher order: one non-trivial solution (other than ci = 0 for all i); n X det A = (−1)i+j Mi,j ai,j or: the linear system with augmented matrix A| 0̃ , j=1 where A is the matrix v~1 , v~2 · · · , v~n , has a nonwhere Mi,j is the minor, i.e. the determinant of the matrix trivial solution. obtained by removing row i and column j from A. The term (−1)i+j Mi,j is called the cofactor of ai,j . Matrix algebra T 0 Denition of a matrix: A matrix of order m × n is a block Transpose of a square matrix A: this is written A or A and it is obtained by ipping the rows and columns of the of elements arranged in m rows and n columns: matrix. The transpose of a row vector becomes a column vector. Given 2 matrices A and B and a scalar k, we have a1,1 a1,2 · · · a1,n the following properties: a2,1 a2,2 · · · a2,n Am,n = . . . ... .. .. (AT )T =A .. am,1 am,2 ··· am,n (kA)T (A + B)T (AB)T = kAT = AT + BT = BT AT A square matrix is a matrix which has the same number of rows and columns, and a diagonal matrix has non-zero coecients on the diagonal only. Column vectors and row of a square matrix A (n,n): is a matrix, written vectors are particular matrices of order (m, 1) and (1, n) Inverse −1 −1 −1 A , such that respectively. AA = A A = In where In is the iden- Scalar product: this is the product of a row vector and tity matrix: a column vector which both have the same number of elements. Given a row vector r = a1 , a2 , · · · an and a column vector c = b1 , b2 , · · · bn , then the scalar product inverse. 1 1 0 0 1 .. .. . . 0 0 ··· ··· ... ··· 0 0 . .. . 1 Not all matrices have an The inverse A−1 of a matrix A, if it exists, can be calcu1 lated with the following formulae: A−1 = CT where det A C is the matrix of cofactors of A. Therefore, if the determinant of a matrix is 0, then it is not invertible. The following properties hold: (A−1 )−1 −1 (kA) (AB)−1 (AT )−1 =A 1 = A−1 k −1 −1 =B A = (A−1 )T dy First order ODEs of the form + P(t)y = Q(t) can be Solving systems of two linear rst order dierential dt equations : we will only consider systems of 2 equations solved by the method of integrating factor. in this leaet. R Dene the Z integrating factor IF(t) = e P(u)du then y(t) = R Q(u)IF(u)du + C where C is a constant e− P(u)du dx = a11 x + a12 y dt of integration. dy Homogeneous second order ODEs are of the form: dy d2 y + cy = 0. a 2 +b dt dt dt x X = y = a21 x + a22 y a11 a12 We write and A = a . Then the a22 21 dX system of ODEs is equivalent to = AX and the sodt λ1 t λ2 t lutions are: X = c1 V1 e + c2 V2 e , where (λ1 , λ2 ) are the eigenvalues and (V1 , V2 ) are the eigenvectors of the Solutions of these ODEs are: y(t) = c1 er1 t + c2 er2 t where 1 , c2 ) are constants of integration and (r1 , r2 ) are the Rank of a matrix: this is the order of the largest square (c solutions of the characteristic equation ar2 + br + c = 0. sub-matrix with non-zero determinant. Alternatively, this is the number of rows (equivalently columns) which are If the two roots are equal r1 = r2 = r then the solutions of the ODEs are y(t) = c1 ert + c2 tert . matrix A. The eigenvalues p can be found using the followlinearly independent. β ± β 2 − 4γ with β = tr(A) and order ODEs with right hand side are of the form ing formulae: λ1,2 = Elementary row operations: these are used in the Gaus- Second 2 2 sian elimination method to solve systems of equations. a d y + b dy + cy = f(t). The solutions of these ODEs are γ = det A. dt2 dt There are: of the form y(t) = yH (t) + yP (t) where yH (t) is the solution of the corresponding homogeneous ODE found as An equilibrium solution is a solution for which dy = 0 Interchanging rows; dt above and yP (t) is a particular integral of the ODE. The Multiplying the elements of a row by a scalar; form of the particular integral will be found using guidelines (for a rst order ODE) or dX = 0 (for a system of 0 dt on Table 1. Adding or subtracting to the elements of a row the ODEs). In the case of a rst order ODE, an equilibrium corresponding elements of another row. Table 1: Finding a particular integral to a second order ODE may be attracting (sink) if nearby solutions (i.e. solutions with right hand side. The constants C and D are found by with initial condition close to the equilibrium) converge to Eigenvalues and eigenvectors: the eigenvalues λi and `plugging' the particular integral in the ODE, which will lead to the equilibrium or repelling (source) if nearby solutions dieigenvectors Xi are such that AXi = λi Xi . The eigenvalues conditions that dene C and D. verge from it. For a system of ODEs, the stability of the are found by solving the polynomial: det(A − λi In ) = 0. equilibrium may be classied as follows (see Figure 1): For f(x) of the Try a particular integral The eigenvectors may then be found by solving AXi = form: of the form: λ i Xi . If β < 0 and γ > 0, the equilibrium is stable (stable k C node is β 2 > 4γ and stable spiral is β 2 < 4γ ); kx Cx + D 2 2 Dierential Equations kx Cx + Dx + E k sin x or k cos x C cos x + D sin x If γ < 0, the equilibrium is a saddle point; dy k sinh x or k cosh x C cosh x + D sinh x First order ODEs of the form = f(y)g(t) can be dt ekx Cekx solved by the method of separation of variables: rx If β = 0 and γ > 0, the equilibrium is a neutral e , where r is a root Cxerx or Cx2 erx Z Z dy centre; of the characteristic = g(t)dt so H(y) = G(t) + C where C is a conf(y) equation stant of integration. It may be possible to rearrange and If β > 0 and γ > 0, the equilibrium is unstable get an explicit expression for y. A classic example is the (unstable node if β 2 > 4γ and unstable spiral if dy at ODE = ay which has solution y = Ce . www.mathcentre.ac.uk β 2 < 4γ ). dt 2 beta 5 2 beta − 4* gamma= 0 unstable node saddle node unstable spiral saddle node stable spiral 0 stable node −5 −2 −1 0 1 2 3 4 gamma 5 Figure 1: β − γ parameter plane: change in the nature of an equilibrium with the value of the trace (β ) and determinant (γ ) of the system matrix. Second partial derivatives: are obtained by dierentiat- an exact dierential, i.e., there exists a function f(x, y) so ∂f ∂f ing and . There are therefore 4 second derivatives, that ∂f = G(x, y) and ∂f = H(x, y) if ∂G = ∂H . ∂x ∂y ∂x ∂y ∂y ∂x i.e.: ∂f Partial dierential equations (PDE) ∂2f (or f ) which is obtained by dierentiating xx ∂x2 ∂x ∂f with respect to x once more (treating y as a constant Direct integration: if ∂x = u(x, y) then f(x, y) = Z again); u(x, y)dx+v(y) where v(y) is a function of y only which ∂2f ∂f (or f ) which is obtained by dierentiating can be determined by the initial conditions. yy ∂y2 ∂y with respect to y once more (treating x as a constant Separation of variables: this method is used to solve 3 again); classes of PDEs: Systems of non-linear equations are usually not solvable analytically but can be linearised around an equilibrium point. Consider a system with equilibrium (x0 , y0 ): dx = dt dy = dt ∂2f ∂y∂x ∂f (or fxy ) which is obtained by dierentiating ∂x with respect to y (now treating x as a constant); ∂2f ∂x∂y ∂f (or fyx ) which is obtained by dierentiating ∂y with respect to x (now treating y as a constant); For most `nice' functions, we have F(x, y) ∂2f ∂2f = ∂y∂x ∂x∂y G(x, y) Small increments: given a function f(x,y), it is possible to calculate the increase (or decrease) in f δf if x and y are Then in the neighbourhood of (x0 , y0 ), the system can be ∂f ∂f increased (or decreased) by δx and δy: δf = δx + δy. dX ∂x ∂y approximated to: = J(x0 , y0 )X with the Jacobian ma dt Change of variables: ∂F ∂F (x , y ) (x0 , y0 ) ∂x 0 0 ∂y case 1: if f = f(x, y) with x = x(t) and y = y(t), then trix J(x0 , y0 ) = ∂G ∂G ∂f dx ∂f dy df (x0 , y0 ) (x0 , y0 ) (also writen as f'(t) or ḟ(t)) = + . ∂x ∂y dt Partial derivatives and Partial Dierential Equations ∂x dt ∂y dt case 2: if f = f(x, y) with y = y(x) then df ∂f ∂f dy = + . First partial derivatives: consider a function of two vari- dx ∂x ∂y dx able f(x, y), then: case 3: if f = f(x, y), x = x(u, v) and y = y(u, v) then: ∂f ∂f = ∂u ∂f = ∂v ∂f ∂x ∂f ∂y + ∂x ∂u ∂y ∂u ∂f ∂x ∂f ∂y + ∂x ∂v ∂y ∂v the rst derivative of f with respect to x, or fx , ∂x is obtained by dierentiating f treating y as a constant; the rst derivative of f with respect to y, or fy , Dierential: the dierential of f = f(x, y) is df = ∂f dx + ∂y ∂x is obtained by dierentiating f treating x as a con- ∂f dy . Inversely, the expression G(x, y)dx + H(x, y)dy is stant; ∂y ∂f 3 The heat equation: The wave equation: Laplace equation: ∂u ∂2u = k2 2 ; ∂t ∂x 2 ∂2u 2∂ u = k ; ∂t2 ∂x2 ∂2u ∂2u + 2 = 0; ∂x2 ∂y The method consists of: Assuming that the solution has the form u(x, t) = ϕ(x)ψ(t) (or u(x, y) = ϕ(x)ψ(y) in the case of Laplace equation); Putting this into the PDE leads to two independent ODEs which can be solved using ODEs techniques; Using the initial (t = 0) and boundary (x = 0 or x = some number) conditions to determine the constants of integration. Note that if sine and cosine functions are involved, the initial X conditions will often lead to a condition like: f(x) = An cos (nπλx), where f is some function and λ some n scalar. Then it is handy to recognise that the coecients An are the coecients of the Fourier series of the function f. Most often, a family a function (ϕn , ψn ) will be solution (usually sine, cosine, sinh or cosh functions), and the principle of superposition states that any linear combination of all the solutionsX is a solution. The general solution will then be u(x, t) = ϕn (x)ψn (t). n www.mathcentre.ac.uk var(X ) Random Processes Numerical methods the average is var(X̄) = i 2 i . If the variance is the n dy Statistical denitions: The mean of a random vari- same for all measurements, i.e., var(Xi ) = var(X) then Given the ODE = f(x, y) and the initial condition dx var(X) able X which has realisations x with probability p(x ) is i i X var(X̄) = . The coecient of variation is dened y(x0 ) = y0 , we look at methods of integrating the ODE n < X >= xi p(xi ). The moment of order n of X is numerically. std(X̄) i X as and quanties the precision of the measurement. Euler scheme: we know from Taylor series that: < X̄ > < Xn >= xni p(xi ). It is custom to denote the mean by P i the Greek letter µ. h2 d2 y dy (x) + (x) + · · · dx 2 dx2 y(x + h) ≈ y(x) + hf(x, y) y(x + h) = The variance of X is the moment of order 2 about its mean: var(X) =< (X− < X >)2 >=< X2 > − < X >2 . The variance describes the variability of X from its mean. The standard deviation of X is the square root of its variance: p std(X) = var(X). It is custom to denote the variance and standard deviation respectively by σ2 and σ. y(x) + h Poisson process: is a sequence of discrete events taking place at rate λ which is such that the number of observations N(t) in an interval of length t is Poisson distributed, Therefore we get the recurrence relationship which is the Euler scheme: i.e. P(N(t) = n) = (λt)n −λt e n! y(x0 ) = y0 yn+1 = y(xn+1 ) = yn + hf(xn , yn ) The error will depend on the value of h chosen, so the smaller the value of h, the smaller the error. i i Runge-Kutta scheme: The idea is the same as for the and the number of events in disjoint time intervals are inde- Euler scheme (approximation using Taylor polynomials), Covariance: For 2 random variables X and Y, the co- pendent of each other. Then, the time to the next event, but the approximation is usually more accurate than with variance is: cov(X, Y) =< XY > − < X >< Y >. The T (which is a continuous random variable), is exponentially the Euler scheme. correlation coecient is dened as: distributed, i.e.: The formulae for the second-order Runge-Kutta method cov(X, Y) . cor(X, Y) = p are: Mean sum X theorem: X Given a set of random variables (Xi ), < Xi >= < Xi > . var(X)var(Y) P(T ≤ t) = 1 − e−λt k1 = hf(xn , yn ) 1 1 hf(xn + h, yn + k1 ) 2 2 yn + k2 If X and Y are completely correlated, then cor(X, Y) = 1, k2 = if X and Y are anti-correlated then cor(X, Y) = −1 and yn+1 = if X and Y are independent then cor(X, Y) = 0. For 2 in- This process is memoryless, i.e.: P(T > (t + s)|T > t) = The formulae for the fourth-order Runge-Kutta method dependent random variables X and Y: < XY >=< X >< P(T > s). (which is used most widely) are: Y >. Variance sum theorem: Given 2 random variables X and The Poisson process is very important and widely used to Y: var(X + Y) = var(X) + var(Y) + 2cov(X, Y). If X and model statistical processes in Physics, Chemistry and BiolY are independent: var(X + Y) = var(X) + var(Y)X , and for ogy. a set of independent random variables (Xi ), var( Xi ) = i k1 = k2 = k3 = k4 = hf(xn , yn ) 1 1 hf(xn + h, yn + k1 ) 2 2 1 1 hf(xn + h, yn + k2 ) 2 2 hf(xn + h, yn + k3 ) k2 k3 k4 k1 + + + yn + 6 3 3 6 Decay rate and half-life: the half-life T1/2 is the time var(Xi ). yn+1 = N(0) i at which the population is halved: N(T1/2 ) = and 2 is related to the rate of decay λ of the process by the Combining measurements: If n independent measureln 2 ments (Xi ) are made for a particular quantity, then the relationship: T1/2 = . P λ X i i average measurement is X̄ = and the variance of www.mathcentre.ac.uk n X 4