Physical & Quantitative Biology, CHE/PHY 558

Spring 2013 / MWF 10 – 11 AM in Laufer Center 101

Ken Dill, Course PI

The central idea of this course is the free energy, the quantitative way we understand driving forces, i.e., the equilibria and rates in chemistry, physics and biology. We describe the underpinning components, the entropy and energy. We explore the microscopic interactions -- including hydrogen bonding, van der Waals, electrostatics and hydrophobic forces -- that explain physical and chemical mechanisms in biology and are the workhorse tools in computational drug discovery. We show how these basic ideas are applied: binding affinities are the basis for drug discovery; coupled binding is the basis for how biological machines convert energy and transduce signals; and polymer free energies are the basis for the folding of protein and RNA molecules.


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DateTopicReadingSpeaker
1/28 Intro. Structural basis of biology. Time & space scales. Dill
1/30 Probabilities. Counting states as a basis of entropy. MDF 1, 2 Dill
2/01 Entropy and Energy as driving forces. MDF 3 Dill
2/04 Partial derivatives. MDF4 de Graff
2/06 Max Ent and the Boltzmann distribution law. MDF 5 de Graff
2/08 Energies and enthalpies. Thermodynamic states. MDF 6 Dill
2/11 Free energies, chemical potentials. MDF 8, 9 Dill
2/15 Microscopic modeling and the Boltzmann law. MDF 10 Dill
2/18 Equilibrium constants. Binding affinities. MDF 13 Dill
2/20 Liquids & phase equilibria. MDF 14 Dill
2/22 Solvation. Free energies of transfer. MDF 16 Dill
2/22 Diffusion. Fick's Law. Physical dynamics. MDF 17, 18 Dill
2/25 Chemical rate models. Mass-action kinetics. MDF 19 Dill
2/27 Transition states. Activation barriers. MDF 19 Dill
3/01 Coulombic interactions. How charges interact. MDF 20 Dill
3/04 Electrostatic potentials. MDF 21 Wang
3/06 Electrochemical equilibria. MDF 22 Dill
3/08 How salts shield charges. The Poisson-Boltzmann model. MDF 23 Dill
3/11 Intermolecular forces: van der Waals, dipolar, hydrogen bonds. MDF 24 Dill
3/13 Properties of water. Hydrophobic solvation. MDF 30, 31 Dill
3/15 Polymers: random-flights, entropies & constraints. MDF 33, 34 Strey
3/18 Spring Break. No class.
3/22 Spring Break. No class.
3/25 Polymer solutions: Flory-Huggins theory. MDF 32, 33 Strey
3/27 Adsorption, binding polynomials. MDF 27 Dill
3/29 Binding cooperativity. MDF 28 Wang
4/01 Bio-machines. MDF 29 Wang
4/03 Protein structures. PP1 Seeliger
4/05 Protein function and mechanisms. PP2 Seeliger
4/08 Protein stability. PP3 Dill
4/10 Protein cooperativity: helix-coil transitions. PP4 Dill
4/12 Protein folding & aggregation. PP4 Dill
4/15 Protein folding kinetics. Markov models. Energy landscapes. PP5 Wang
4/17 Protein evolution and sequence space. PP6 Wang
4/19 Bioinformatics, sequence comparisons. PP7 Dill
4/22 Drug discovery 1: Lead identification: screening, informatics, DOCK. Rizzo group
4/24 Drug discovery 2: computing binding affinities. Rizzo group
4/26 Role of physical & computational modeling in biopharma. Cornell
4/29 Student project presentations.

 

ACADEMIC INTEGRITY
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