Contributors |
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xi | |
Preface |
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xiii | |
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1 Multiscale Graph-Theoretic Modeling of Biomolecular Structures |
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1 | (34) |
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1 | (1) |
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1.1.1 The Molecules of Life |
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1 | (1) |
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1.2 Graph Theory Fundamentals |
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2 | (1) |
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1.3 Modeling RNA Structure |
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3 | (14) |
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1.3.1 RNA Secondary Structure Features |
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6 | (3) |
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1.3.2 Tree and Dual Graph Models of RNA Secondary Structure |
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9 | (4) |
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1.3.3 Homework Problems and Projects |
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13 | (4) |
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1.4 RNA Structure and Matchings |
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17 | (6) |
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19 | (2) |
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21 | (1) |
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1.4.3 Homework Problems and Projects |
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22 | (1) |
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1.5 Hierarchical Protein Models |
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23 | (8) |
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1.5.1 Weighted Graph Invariants |
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29 | (2) |
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1.5.2 Homework Problems and Projects |
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31 | (1) |
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31 | (3) |
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34 | (1) |
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2 Tile-Based DNA Nanostructures |
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35 | (26) |
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35 | (1) |
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36 | (3) |
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2.3 Graph Theoretical Formalism and Tools |
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39 | (11) |
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42 | (1) |
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2.3.2 Flexible Tiles, Unconstrained Case |
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43 | (2) |
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2.3.3 Flexible Tiles, Constrained Case |
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45 | (2) |
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2.3.4 The Matrix of a Pot |
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47 | (3) |
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50 | (4) |
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2.5 Computation by Self-Assembly |
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54 | (3) |
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57 | (1) |
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57 | (1) |
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58 | (1) |
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58 | (2) |
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60 | (1) |
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3 Graphs Associated With DNA Rearrangements and Their Polynomials |
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61 | (28) |
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61 | (2) |
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3.2 Gene Assembly in Ciliates |
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63 | (3) |
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3.2.1 Biological Background |
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63 | (1) |
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3.2.2 Motivational Example |
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64 | (2) |
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3.3 Mathematical Preliminaries |
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66 | (4) |
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3.4 Mathematical Models for Gene Rearrangement |
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70 | (4) |
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3.4.1 Graphs Obtained From Double Occurrence Words |
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70 | (2) |
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3.4.2 Double Occurrence Words Corresponding to Graphs |
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72 | (2) |
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74 | (10) |
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3.5.1 Transition Polynomial |
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74 | (3) |
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3.5.2 Assembly Polynomial |
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77 | (2) |
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3.5.3 Reduction Rules for the Assembly Polynomial |
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79 | (3) |
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3.5.4 Rearrangement Polynomial |
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82 | (2) |
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84 | (1) |
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84 | (1) |
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85 | (4) |
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4 The Regulation of Gene Expression by Operons and the Local Modeling Framework |
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89 | (58) |
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4.1 Basic Biology Introduction |
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89 | (9) |
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4.1.1 The Central Dogma and Gene Regulation |
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90 | (1) |
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91 | (3) |
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4.1.3 Two Well-Known Operons in E. coli |
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94 | (4) |
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4.2 Continuous and Discrete Models of Biological Networks |
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98 | (8) |
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4.2.1 Differential Equation Models |
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98 | (4) |
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4.2.2 Bistability in Biological Systems |
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102 | (2) |
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4.2.3 Discrete Models of Biological Networks |
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104 | (2) |
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106 | (12) |
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4.3.1 Polynomial Rings and Ideals for the Nonexpert |
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106 | (1) |
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107 | (2) |
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4.3.3 Functions Over Finite Fields |
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109 | (3) |
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4.3.4 Boolean Networks and Local Models |
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112 | (3) |
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4.3.5 Asynchronous Boolean Networks and Local Models |
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115 | (2) |
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4.3.6 Phase Space Structure |
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117 | (1) |
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4.4 Local Models of Operons |
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118 | (6) |
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4.4.1 A Boolean Model of the lac Operon |
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118 | (4) |
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4.4.2 A Boolean Model of the ara Operon |
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122 | (2) |
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4.5 Analyzing Local Models With Computational Algebra |
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124 | (7) |
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4.5.1 Computing the Fixed Points |
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125 | (5) |
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4.5.2 Longer Limit Cycles |
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130 | (1) |
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4.6 Software for Local Models |
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131 | (9) |
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132 | (3) |
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4.6.2 TURING: Algorithms for Computation With FDSs |
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135 | (5) |
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140 | (3) |
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143 | (4) |
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5 Modeling the Stochastic Nature of Gene Regulation With Boolean Networks |
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147 | (28) |
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147 | (2) |
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5.2 Stochastic Discrete Dynamical Systems |
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149 | (8) |
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157 | (1) |
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158 | (3) |
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5.5 Parameter Estimation Techniques |
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161 | (4) |
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5.6 Optimal Control for SDDS |
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165 | (5) |
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166 | (1) |
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5.6.2 Markov Decision Processes for SDDS |
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166 | (4) |
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5.7 Discussion and Conclusions |
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170 | (1) |
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171 | (4) |
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6 Inferring Interactions in Molecular Networks via Primary Decompositions of Monomial Ideals |
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175 | (38) |
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175 | (5) |
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6.1.1 The Local Modeling Framework |
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175 | (3) |
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6.1.2 A Motivating Example of Reverse Engineering |
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178 | (2) |
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6.2 Stanley-Reisner Theory |
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180 | (11) |
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180 | (2) |
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6.2.2 Square-Free Monomial Ideals |
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182 | (6) |
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6.2.3 Primary Decompositions |
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188 | (3) |
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6.3 Finding Min-Sets of Local Models |
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191 | (8) |
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191 | (1) |
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6.3.2 Feasible and Disposable Sets of Variables |
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192 | (6) |
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6.3.3 Min-Sets Over Non-Boolean Fields |
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198 | (1) |
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6.4 Finding Signed Min-Sets of Local Models |
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199 | (4) |
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6.4.1 The Pseudo-Monomial Ideal of Signed Nondisposable Sets |
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199 | (3) |
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6.4.2 A Non-Boolean Example |
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202 | (1) |
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6.5 Applications to a Real Gene Network |
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203 | (4) |
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207 | (3) |
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210 | (3) |
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7 Analysis of Combinatorial Neural Codes: An Algebraic Approach |
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213 | (28) |
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213 | (7) |
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7.1.1 Biological Motivation: Neurons With Receptive Fields |
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213 | (3) |
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7.1.2 Receptive Field Relationships |
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216 | (2) |
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7.1.3 The Simplicial Complex of a Code |
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218 | (2) |
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220 | (6) |
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7.2.1 Definition of the Neural Ideal |
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221 | (2) |
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7.2.2 The Neural Ideal and Receptive Field Relationships |
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223 | (3) |
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226 | (6) |
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7.3.1 Computing the Canonical Form |
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227 | (2) |
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7.3.2 Alternative Computation Method: The Primary Decomposition |
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229 | (1) |
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7.3.3 Sage Code for Computations |
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230 | (2) |
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7.4 Applications: Using the Neural Ideal |
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232 | (6) |
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7.4.1 Convex Realizability |
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232 | (5) |
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237 | (1) |
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238 | (1) |
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239 | (1) |
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239 | (1) |
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240 | (1) |
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8 Predicting Neural Network Dynamics via Graphical Analysis |
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241 | (38) |
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241 | (5) |
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8.1.1 Neuroscience Background and Motivation |
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241 | (1) |
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242 | (4) |
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8.2 A CTLN as a Patchwork of Linear Systems |
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246 | (6) |
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8.2.1 How Graph Structure Affects Fixed Points |
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248 | (4) |
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8.3 Graphical Analysis of Stable and Unstable Fixed Points |
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252 | (13) |
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8.3.1 Graph Theory Concepts |
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253 | (2) |
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8.3.2 Stable Fixed Points |
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255 | (2) |
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8.3.3 Unstable Fixed Points |
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257 | (8) |
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8.4 Predicting Dynamic Attractors via Graph Structure |
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265 | (9) |
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8.4.1 Sequence Prediction Algorithm |
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267 | (4) |
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8.4.2 Symmetry of Graphs Acting on the Space of Attractors |
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271 | (3) |
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274 | (1) |
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A.1 Review of Linear Systems of ODEs |
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275 | (1) |
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276 | (3) |
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9 Multistationarity in Biochemical Networks: Results, Analysis, and Examples |
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279 | (40) |
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279 | (2) |
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9.2 Reaction Network Terminology and Background |
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281 | (14) |
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9.2.1 Chemical Reaction Networks and Their Dynamics |
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281 | (2) |
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9.2.2 Some Useful Notation |
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283 | (1) |
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9.2.3 The Jacobian Matrix |
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284 | (1) |
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9.2.4 Stoichiometry Classes |
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285 | (1) |
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286 | (2) |
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9.2.6 Nondegenerate Equilibria |
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288 | (1) |
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9.2.7 The Reduced Jacobian |
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289 | (1) |
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9.2.8 General Setup and Preliminaries |
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289 | (6) |
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9.3 Necessary Conditions for Multistationarity I: Injective CRNs |
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295 | (5) |
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9.4 Necessary Conditions for Multistationarity II: The DSR Graph |
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300 | (4) |
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9.5 Sufficient Conditions for Multistationarity: Inheritance of Multiple Equilibria |
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304 | (4) |
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9.6 Sufficient Conditions for Multistationarity II: The Determinant Optimization Method |
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308 | (1) |
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9.7 Results Based on Deficiency Theory |
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309 | (4) |
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9.7.1 The Deficiency Zero and Deficiency One Theorems |
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310 | (2) |
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9.7.2 The Deficiency One Algorithm and the Advanced Deficiency Algorithm |
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312 | (1) |
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313 | (1) |
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313 | (6) |
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10 The Minimum Evolution Problem in Phylogenetics: Polytopes, Linear Programming, and Interpretation |
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319 | (32) |
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319 | (8) |
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10.1.1 Phylogenetic Reconstructions and Interpretation |
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319 | (2) |
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10.1.2 Balanced Minimum Evolution |
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321 | (3) |
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10.1.3 Definitions and Notation |
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324 | (3) |
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10.2 Polytopes and Relaxations |
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327 | (9) |
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10.2.1 What Is a Polytope? |
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327 | (1) |
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328 | (7) |
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335 | (1) |
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10.3 Optimizing With Linear Programming |
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336 | (10) |
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10.3.1 Discrete Integer Linear Programming: The Branch and Bound Algorithm |
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337 | (3) |
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10.3.2 Recursive Structure: Branch Selection Strategy and Fixing Values |
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340 | (2) |
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10.3.3 Pseudocode for the Algorithm: PolySplit |
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342 | (4) |
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10.4 Neighbor Joining and Edge Walking |
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346 | (1) |
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10.4.1 NNI and SPR Moves, and FastMe 2.0 |
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346 | (1) |
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347 | (1) |
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347 | (4) |
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11 Data Clustering and Self-Organizing Maps in Biology |
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351 | (24) |
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11.1 Clustering: An Introduction |
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351 | (3) |
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11.2 Clustering: A Basic Procedure |
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354 | (4) |
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11.2.1 Data Representation |
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354 | (1) |
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11.2.2 Clustering Algorithm Selection |
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355 | (1) |
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11.2.3 Cluster Validation |
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356 | (1) |
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11.2.4 Interpretation of Results |
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357 | (1) |
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358 | (5) |
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358 | (4) |
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362 | (1) |
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363 | (2) |
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11.5 Self-Organizing Maps |
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365 | (3) |
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11.6 SOM Applications to Biological Data |
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368 | (5) |
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11.6.1 Example 1: Water Composition Data |
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368 | (2) |
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11.6.2 Example 2: Grasshopper Size Data |
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370 | (3) |
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11.6.3 Group Project: Iris Data Set |
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373 | (1) |
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373 | (2) |
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12 Toward Revealing Protein Function: Identifying Biologically Relevant Clusters With Graph Spectral Methods |
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375 | (36) |
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12.1 Introduction to Proteins |
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375 | (7) |
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12.1.1 Protein Structures |
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375 | (3) |
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12.1.2 Experimental Determination of Protein Structure |
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378 | (1) |
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12.1.3 Isofunctional Families |
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379 | (1) |
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12.1.4 Sequence Motifs and Logos |
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380 | (2) |
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382 | (16) |
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382 | (2) |
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12.2.2 Clustering Methods |
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384 | (6) |
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12.2.3 Network Spectral Methods |
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390 | (1) |
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12.2.4 Spectral Clustering |
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391 | (5) |
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12.2.5 Spectral Clustering With Outliers |
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396 | (2) |
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12.3 Clustering to Identify Isofunctional Families |
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398 | (8) |
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12.3.1 Similarity Scores Based on Tertiary Structure |
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398 | (8) |
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406 | (2) |
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408 | (3) |
Index |
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