Computational Structural Biology aims at establishing biomolecular sequence-structure-function relations using fundamental principles of physical sciences in theoretical models and simulations of structure and dynamics. After the advances in complete genomes sequencing, it became evident that structural information is needed for understanding the origin and mechanisms of biological interactions, and designing/controlling function. Computational Structural Biology emerged as a tool for efficient identification of structure and dynamics in many applications. Major research topics include protein folding, protein dynamics with emphasis on large complexes and assemblies, protein-protein, protein-ligand and protein-DNA interactions and their functional implications. Drug design and protein engineering represent applications of note.

Specialization Electives (3 credits/9 units)

CMU 02-750 Automation of Biological Research

Biology has been revolutionized by automated methods for generating large amounts of data on diverse biological processes. This, in addition to the finding that many more components are involved in each process than had earlier been thought, has led to a transition from a reductionist paradigm of biological research involving detailed study of single molecules or events to a systems biology paradigm involving comprehensive, systematic studies combined with computational data analysis. Integration of data from many types of experiments will be required to construct detailed, predictive models of cell, tissue or organism behaviors, and the complexity of the systems suggests the need for these models to be constructed automatically. This will require iterative cycles of acquisition, analysis, modeling, and experimental design, since it is not feasible to do all possible biological experiments. This course will cover a range of automated biological research methods, especially high-throughput screening and next generation sequencing, and a range of relevant computational methods, especially model structure learning and active learning. It assumes a basic knowledge of machine learning. Class sessions will consist of a combination of lectures and discussions of important research papers. Grading will be based on class participation, homeworks and a final project.

CMU 02-721 Algorithms for Computational Structural Biology

Some of the most interesting and difficult challenges in computational biology and bioinformatics arise from the determination, manipulation, or exploitation of protein structures. This course will survey these challenges and present a variety of computational methods for addressing them. The course is appropriate for both students with backgrounds in computer science and those in the life sciences.

Pitt MSCBIO 2035 Computational Structural Biology II

CMU 15-873A Advanced Algorithms for Computational Structural Biology

This is a seminar-style course on the current literature in computational structural biology.

CMU 33-765 Statistical Mechanics

This course develops the methods of statistical mechanics and uses them to calculate observable properties of systems in thermodynamic equilibrium. Topics treated include the principles of classical thermodynamics, canonical and grand canonical ensembles for classical and quantum mechanical systems, partition functions and statistical thermodynamics, fluctuations, ideal gases of quanta, atoms and polyatomic molecules, degeneracy of Fermi and Bose gases, chemical equilibrium, ideal paramagnetics and introduction to simple interacting systems. 3 hrs. lecture, 1 hr. recitation. Typical Texts: Reif, Statistical and Thermal Physics; Pathria, Statistical Mechanics.

Pitt CHEM 2754 Principles of Polymer Engineering

This course deals with the elements of polymer science and engineering necessary for entry-level understanding of polymer technology. While the chemistry determines macromolecular microstructure, an understanding of polymer manufacture and processing requires the addition of physical chemistry and transport phenomena. The essential material covered in this class includes the elements of polymers thermodynamics, rheology, mechanical behavior and equipment design.

Pitt CHEM 2430 Quantum Mechanics and Kinetics

Basic quantum mechanics, with emphasis on the theory of chemical structure and dynamics.

Pitt CHEM 2440 Thermodynamics & Statistical Mechanics

Development of equilibrium statistical mechanics and thermodynamics. Applications to chemical systems. These applications include solutions, phase transitions (Ising model) and reaction theory.

Pitt MSCBIO 2055 Quantitative Elements of Cell Form and Movement

This course covers the basic as well as certain selected topics pertaining to the physicochemical origins of architecture and motility of biological cells. It is aimed at graduate students pursuing degrees in various fields of biology (and also in mathematics, physics, chemistry, or engineering), who have taken university-level courses in mathematics, physics, and chemistry. This course material draws upon the variety of quantitaive disciplines but maintains a biological perspective. Physical properties and chemical kinetics that determine the structure and function of the cytoskeleton (the assembly of non-covalent polymers at the base of the cellular architecture) will be covered, as will the physicochemical mechanisms of motility driven by biological force-generating macromolecules. The final grade will be based on homework problems and on a closed-book exam. The didactic material will be presented from the perspective of a practical researcher, and the problem sets will emphasize developing a sense of what makes for a good research strategy.

Pitt MSMPHL 2310 Principles of Pharmacology

This course consists of a series of lectures and tutorial sessions which focus on the general principles of pharmacology. Major topics are principles of pharmacokinetics (including drug absorption, distribution, and metabolism) and pharmacodynamics (quantitation of drug-receptor interactions).

Pitt MSMPHL 2370 Drug Discovery

Pitt MSMPHL 3360 Molecular Pharmacology

This course examines molecular mechanisms of drug interactions with an emphasis on drugs that modulate cell signaling, cellular responses to drugs. The course will include student participation through presentations and discussion of relevant contemporary scientific literature. Topics include: cell cycle checkpoints and anti-cancer drugs, therapeutic control of ion channels, and blood glucose, anti-inflammatory agents and nuclear receptor signaling.

Pitt PHYS 2274 Computational Physics

The main subject matter of this course will be a survey of group theory methods and their applications in various fields of physics. Selected topics involving analytic functions, operator algebra, and solutions of the differential and integral equations of physics will be addressed. Some numerical analysis and computational work will also be incorporated.

Pitt PHYS 2541 Statistical Physics

This is the first term of a 2-term course with emphasis on statistical mechanics. Discussion of microcanonical, canonical, and grand canonical ensembles, the passage to quantum mechanics, and the use of density matrix. The Gibbs approach to the second law. Fermi-Dirac and Bose-Einstein statistics, in both weak and strong degeneracy approximations. Transport phenomena including the fluctuation dissipation theorem and the master equation.

CMU 09-560 Molecular Modeling and Computational Chemistry

Computer modeling is playing an increasingly important role in chemical, biological and materials research. This course provides an overview of computational chemistry techniques including molecular mechanics, molecular dynamics, electronic structure theory and continuum medium approaches. Sufficient theoretical background is provided for students to understand the uses and limitations of each technique. An integral part of the course is hands on experience with state-of-the-art computational chemistry tools running on graphics workstations. 3 hrs. lec.

CMU 02-725 Computational Methods for Proteomics and Metabolomics

Proteomics and metabolomics are the large scale study of proteins and metabolites, respectively. In contrast to genomes, proteomes and metabolomes vary with time and the specific stress or conditions an organism is under. Applications of proteomics and metabolomics include determination of protein and metabolite functions (including in immunology and neurobiology) and discovery of biomarkers for disease. These applications require advanced computational methods to analyze experimental measurements, create models from them, and integrate with information from diverse sources. This course specifically covers computational mass spectrometry, structural proteomics, proteogenomics, metabolomics, genome mining and metagenomics.

Computational Structural Biology Specialization Area