Physical & Quantitative Biology, CHE/PHY 558

Fall 2014 / MWF 10 – 11 AM in Laufer Center 101

Ken Dill, Course PI

Course goals: 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.


{access public}Please login to get the links to the videos{/access}

Date Topic Reading Speaker
08/25 Intro. Structural basis of biology. Time & space scales.
[watch video: {access !public}here{/access}]
  Ken Dill
08/27 Probabilities. Counting states as a basis of entropy.
[watch video: {access !public}here{/access}]
MDF 1, 2 Ken Dill
08/29 Entropy and Energy as driving forces.
[watch video: {access !public}here{/access}]
MDF 3 Ken Dill
09/01 NO CLASS, Labor Day.    
09/03 Partial derivatives.
[watch video: {access !public}here{/access}]
MDF4 Ken Dill
09/05 Max Ent and the Boltzmann distribution law.
[watch video: {access !public}here{/access}]
MDF 5 Ken Dill
09/08 Energies and enthalpies. Thermodynamic states.
[watch video: {access !public}here{/access}]
MDF 6 Ken Dill
09/10 Free energies, chemical potentials.
[watch video: {access !public}here{/access}]
MDF 8, 9

Darrin York, Taisung Lee

@Rutgers

09/12 Microscopic modeling and the Boltzmann law.
[watch video: {access !public}here{/access}]
MDF 10

Darrin York, Taisung Lee

@Rutgers

09/15 Equilibrium constants. Binding affinities.
[watch video: {access !public}here{/access}]
MDF 13 Ken Dill
09/17 Liquids & phase equilibria.
[watch video: {access !public}here{/access}]
MDF 14 Ken Dill
09/19 Solvation. Free energies of transfer.
[watch video: {access !public}here{/access}]
MDF 16 Ken Dill
09/22 Diffusion. Fick's Law. Physical dynamics.
[watch video: {access !public}here{/access}]
MDF 17, 18 Ken Dill
09/24 Chemical rate models. Mass-action kinetics.
[watch video: {access !public}here{/access}]
MDF 19 Gabor Balazsi
09/26 Transition states. Activation barriers.
[watch video: {access !public}here{/access}]
MDF 19 Gabor Balazsi
09/29 Coulombic interactions. How charges interact.
[watch video: {access !public}here{/access}]
MDF 20 Ken Dill
10/01 Electrostatic potentials.
[watch video: {access !public}here{/access}]
MDF 21 Ken Dill
10/03 Electrochemical equilibria.
[watch video: {access !public}here{/access}]
MDF 22 Ken Dill
10/06 Salts shield charges. The Poisson-Boltzmann model.
[watch video: {access !public}here{/access}]
MDF 23 Ken Dill
10/08 Intermolecular forces: van der Waals, dipolar, hydrogen bonds.
[watch video: {access !public}here{/access}]
MDF 24 Ken Dill
10/10 MIDTERM EXAM    
10/13 Polymers: random-flights, entropies & constraints.
[watch video: {access !public}here{/access}]
MDF 33, 34 Helmut Strey
10/15 Polymer solutions: Flory-Huggins theory.
[watch video: {access !public}here{/access}]
MDF 32, 33 Helmut Strey
10/17 Properties of water. Hydrophobic solvation.
[watch video: {access !public}here{/access}]
MDF 30, 31 Ken Dill
10/20 Adsorption, binding polynomials.
[watch video: {access !public}here{/access}]
MDF 27 Ken Dill
10/22 Binding cooperativity.
[watch video: {access !public}here{/access}]
MDF 28 Ken Dill
10/24 Bio-machines.
[watch video: {access !public}here{/access}]
MDF 29 Ken Dill
10/27 Protein structures.
[watch video: {access !public}here{/access}]
PP1 Markus Seeliger
10/29 Protein function and mechanisms.
[watch video: {access !public}here{/access}]
PP2 Markus Seeliger
10/31 Protein stability.
[watch video: {access !public}here{/access}]
PP3 Ken Dill
11/03 Protein cooperativity: helix-coil transitions.
[watch video: {access !public}here{/access}]
PP4 Jin Wang
11/05 Protein folding & aggregation.
[watch video: {access !public}here{/access}]
PP4 Ken Dill
11/07 Protein folding kinetics. Markov models. Energy landscapes.
[watch video: {access !public}here{/access}]
PP5 Jin Wang
11/10 Protein evolution and sequence space.
[watch video: {access !public}here{/access}]
PP6 Jason Wagoner
11/12 Bioinformatics, sequence comparisons.
[watch video: {access !public}here{/access}]
PP7 Jason Wagoner
11/14 Drug discovery 1: Comp-aided design, dock, virtual screening
[watch video: {access !public}here{/access}]
  Joe Allen & Rob Rizzo
11/17 Drug discovery 2: Scoring, sampling, free-energy methods
[watch video: {access !public}here{/access}]
  Joe Allen & Rob Rizzo
11/19 MD, QM, docking and informatics in Biopharma
[watch video: {access !public}here{/access}]
  Wendy Cornell
11/21 Extra day, at the moment Review, for exam.  
11/24 FINAL EXAM    
11/26 NO CLASS, Thanksgiving break.    
11/28 NO CLASS, Thanksgiving break.    
12/01 Research Project Presentations.    
12/03 Research Project Presentations.    

MDF = Molecular Driving Forces, chapter numbers.
PP = Protein Principles, draft textbook.


 

ACADEMIC INTEGRITY
Each student must pursue his or her academic goals honestly and be personally accountable for all submitted work. Representing another person¹s work as your own is always wrong. Any suspected instance of academic dishonesty will be reported to the Academic Judiciary. For more comprehensive information on academic integrity, including categories of academic dishonesty, please refer to the academic judiciary website at http://www.stonybrook.edu/uaa/academicjudiciary/

ELECTRONIC COMMUNICATION
Email to your University email account is an important way of communicating with you for this course.  For most students the email address is This email address is being protected from spambots. You need JavaScript enabled to view it.¹, and the account can be accessed here: http://www.stonybrook.edu/mycloud.  *It is your responsibility to read your email received at this account.*

For instructions about how to verify your University email address see this: http://it.stonybrook.edu/help/kb/checking-or-changing-your-mail-forwarding-address-in-the-epo. You can set up email forwarding using instructions here: http://it.stonybrook.edu/help/kb/setting-up-mail-forwarding-in-google-mail. If you choose to forward your University email to another account, we are not responsible for any undeliverable messages.

RELIGIOUS OBSERVANCES
See the policy statement regarding religious holidays at http://www.stonybrook.edu/registrar/forms/RelHolPol%20081612%20cr.pdf

Students are expected to notify the course professors by email of their intention to take time out for religious observance.  This should be done as soon as possible but definitely before the end of the add/drop¹ period.  At that time they can discuss with the instructor(s) how they will be able to make up the work covered.


DISABILITIES
If you have a physical, psychiatric/emotional, medical or learning disability that may impact on your ability to carry out assigned course work, you should contact the staff in the Disability Support Services office [DSS], 632-6748/9. DSS will review your concerns and determine, with you, what accommodations are necessary and appropriate. All information and documentation of disability is confidential. Students who require assistance during emergency evacuation are encouraged to discuss their needs with their professors and Disability Support Services. For procedures and information go to the website: http://www.sunysb.edu/ehs/fire/disabilities.shtml.

CRITICAL INCIDENT MANAGEMENT
Stony Brook University expects students to respect the rights, privileges, and property of other people. Faculty are required to report to the University Police and the Office of University Community Standards any serious disruptive behavior that interrupts teaching, compromises the safety of the learning environment, and/or inhibits students¹ ability to learn. See more here: http://www.stonybrook.edu/sb/behavior.shtml

 

 

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.


{access public}Please login to get the links to the videos{/access}

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
Each student must pursue his or her academic goals honestly and be personally accountable for all submitted work. Representing another person¹s work as your own is always wrong. Any suspected instance of academic dishonesty will be reported to the Academic Judiciary. For more comprehensive information on academic integrity, including categories of academic dishonesty, please refer to the academic judiciary website at http://www.stonybrook.edu/uaa/academicjudiciary/

ELECTRONIC COMMUNICATION
Email to your University email account is an important way of communicating with you for this course.  For most students the email address is This email address is being protected from spambots. You need JavaScript enabled to view it.¹, and the account can be accessed here: http://www.stonybrook.edu/mycloud.  *It is your responsibility to read your email received at this account.*

For instructions about how to verify your University email address see this: http://it.stonybrook.edu/help/kb/checking-or-changing-your-mail-forwarding-address-in-the-epo. You can set up email forwarding using instructions here: http://it.stonybrook.edu/help/kb/setting-up-mail-forwarding-in-google-mail. If you choose to forward your University email to another account, we are not responsible for any undeliverable messages.

RELIGIOUS OBSERVANCES
See the policy statement regarding religious holidays at http://www.stonybrook.edu/registrar/forms/RelHolPol%20081612%20cr.pdf

Students are expected to notify the course professors by email of their intention to take time out for religious observance.  This should be done as soon as possible but definitely before the end of the add/drop¹ period.  At that time they can discuss with the instructor(s) how they will be able to make up the work covered.


DISABILITIES
If you have a physical, psychiatric/emotional, medical or learning disability that may impact on your ability to carry out assigned course work, you should contact the staff in the Disability Support Services office [DSS], 632-6748/9. DSS will review your concerns and determine, with you, what accommodations are necessary and appropriate. All information and documentation of disability is confidential. Students who require assistance during emergency evacuation are encouraged to discuss their needs with their professors and Disability Support Services. For procedures and information go to the website: http://www.sunysb.edu/ehs/fire/disabilities.shtml.

CRITICAL INCIDENT MANAGEMENT
Stony Brook University expects students to respect the rights, privileges, and property of other people. Faculty are required to report to the University Police and the Office of University Community Standards any serious disruptive behavior that interrupts teaching, compromises the safety of the learning environment, and/or inhibits students¹ ability to learn. See more here: http://www.stonybrook.edu/sb/behavior.shtml

End of course evaluations have started for the courses listed below, please spend some time now to complete the surveys.


Welcome

The Louis and Beatrice Laufer Center is a hub for research in Physical and Quantitative Biology at Stony Brook University. We advance biology and medicine through discoveries in physical, mathematical, and computational sciences. See our Laufer Center video.

Our research is diverse. Laufer Center researchers insert gene circuits into cells and study non-genetic inheritance and cell fate/decision processes. We develop math and physics for better and faster modeling of biomolecular structure, dynamics, machinery, and interactions. Research areas include drug discovery at molecular and systems pharmacological levels, prediction of the pathogenicity of mutations, elucidation of SARS-CoV-2 infection mechanisms, and vaccine design. We explore how proteins aggregate and how neurosignaling and synaptic neurotransmission are deregulated in neurodegenerative diseases such as Parkinson’s and Alzheimer’s. We explore the principles of biomolecular networks and cell adaptation, e.g., how the brain changes with aging and diet.

Laufer Center researchers come from a broad community including Stony Brook departments of chemistry, physics, applied mathematics and statistics, biomedical engineering, biochemistry and cell biology, computer science, microbiology and immunology, ecology and evolution, and pharmacological sciences as well as Cold Spring Harbor Laboratory.

 

Follow Us @LauferCenter


Physical & Quantitative Biology, CHE/PHY 558

Spring 2013

 


 Course goals: 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.

  • Course PI: Ken Dill
  • Classes are MWF from 10 – 11 AM in Laufer Center 101

End of course evaluations have started for the courses listed below, please spend some time now to complete the surveys.


{access public}Please login to get the links to the videos{/access}

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

 

 


        Course PI: Ken Dill

        (a) Jin Wang.  (b) Helmut Strey.  (c) Markus Seeliger.  (d) Rob Rizzo group.  (e) Wendy Cornell.  (f) Adam de Graff


 

ACADEMIC INTEGRITY
Each student must pursue his or her academic goals honestly and be personally accountable for all submitted work. Representing another person¹s work as your own is always wrong. Any suspected instance of academic dishonesty will be reported to the Academic Judiciary. For more comprehensive information on academic integrity, including categories of academic dishonesty, please refer to the academic judiciary website at http://www.stonybrook.edu/uaa/academicjudiciary/

ELECTRONIC COMMUNICATION
Email to your University email account is an important way of communicating with you for this course.  For most students the email address is This email address is being protected from spambots. You need JavaScript enabled to view it.¹, and the account can be accessed here: http://www.stonybrook.edu/mycloud.  *It is your responsibility to read your email received at this account.*

For instructions about how to verify your University email address see this: http://it.stonybrook.edu/help/kb/checking-or-changing-your-mail-forwarding-address-in-the-epo. You can set up email forwarding using instructions here: http://it.stonybrook.edu/help/kb/setting-up-mail-forwarding-in-google-mail. If you choose to forward your University email to another account, we are not responsible for any undeliverable messages.

RELIGIOUS OBSERVANCES
See the policy statement regarding religious holidays at http://www.stonybrook.edu/registrar/forms/RelHolPol%20081612%20cr.pdf

Students are expected to notify the course professors by email of their intention to take time out for religious observance.  This should be done as soon as possible but definitely before the end of the add/drop¹ period.  At that time they can discuss with the instructor(s) how they will be able to make up the work covered.


DISABILITIES
If you have a physical, psychiatric/emotional, medical or learning disability that may impact on your ability to carry out assigned course work, you should contact the staff in the Disability Support Services office [DSS], 632-6748/9. DSS will review your concerns and determine, with you, what accommodations are necessary and appropriate. All information and documentation of disability is confidential. Students who require assistance during emergency evacuation are encouraged to discuss their needs with their professors and Disability Support Services. For procedures and information go to the website: http://www.sunysb.edu/ehs/fire/disabilities.shtml.

CRITICAL INCIDENT MANAGEMENT
Stony Brook University expects students to respect the rights, privileges, and property of other people. Faculty are required to report to the University Police and the Office of University Community Standards any serious disruptive behavior that interrupts teaching, compromises the safety of the learning environment, and/or inhibits students¹ ability to learn. See more here: http://www.stonybrook.edu/sb/behavior.shtml