From CMMS

Upcoming Seminars

Prof. Simon's lectures have been rescheduled

Chemistry Education Semiar: Jack Simons

June 5, 2008: The Roles of Theoretical and Computational Chemistry in the Chemistry Curriculum
4 PM, Chevron Science Center, 12A
abstract

June 6, 2008: Mechanisms for peptide S-S and N-Cα bond cleavage in ECD/ETD mass spectrometry
4 PM, Chevron Science Center 12A

Prof. van Gunsteren's visit and lectures will be March 16-20, 2009

CMMS Distinguished Lecture: Wilfred van Gunsteren

March 17, 2009
Thirty Years of (Bio)Molecular Simulation: How Far Have We Come?
4 PM, Chevron Science Center 12A

March 19, 2009
Methodological Advances in Computer Simulation of Biological Systems
4 PM, Chevron Science Center 12B

[edit] March 25 and 26, 2008

CMMS Distinguished Lecturer: Wilfred van Gunsteren

Professor Wilfred van Gunsteren from the Swiss Federal Institute of Technology Zürich will give two lectures on March 25 and 26, 2008.

[edit] Thirty Years of (Bio)Molecular Simulation: How Far Have We Come?

March 25, 2008
Chevron Science Center 12A
4:00 PM

Computation based on molecular models is playing an increasingly important role in biology, biological chemistry, and biophysics. Since only a very limited number of properties of biomolecular systems is actually accessible to measurement by experimental means, computer simulation can complement experiment by providing not only averages, but also distributions and time series of any definable – observable or non-observable – quantity, for example conformational distributions or interactions between parts of molecular systems. Present day biomolecular modelling is limited in its application by four main problems: 1) the force-field problem, 2) the search (sampling) problem, 3) the ensemble (sampling) problem, and 4) the experimental problem. These four problems will be discussed and illustrated by practical examples. Progress over the past thirty years will be briefly reviewed. Perspectives will be outlined for pushing forward the limitations of molecular modelling.

[edit] Methodological Advances in Computer Simulation of Biological Systems

March 26, 2008
Chevron Science Center 12B
4:00 PM

Computer simulation of the dynamics of biomolecular systems by the molecular dynamics technique yields the possibility of describing structure-energy-function relationships of molecular processes in terms of interactions at the atomic level. Yet, the time and spatial scale of simulations is limited due to finite computing power. Recent advances in simulation methodology e.g. to rapidly compute binding constants or free energy for protein-ligand binding, to include electronic polarisation in the models, or to extend the time scale of simulation by coarse-graining will be discussed.

[edit] October 11 and 12, 2007

SCIENCE2007

Spotlight Session II 

Energy Harvesting and Efficiency

9:00 am, Thursday October 11

Room 531 Alumni Hall

Professional Development Workshop 

Early-Career Transitions: Exploring Your Passions and Recognizing Your Potential

8:30 am Friday October 12

Alumni Hall 7^th Floor Auditorium

Spotlight Session VIII 

Novel Computational Tools

9:00 am, Friday October 12

Room 532 Alumni Hall

Poster Sessions 

1:00 pm, Thursday and Friday October 11 and 12

Alumni Hall Ballroom

[edit] September 20, 2007

September 20, 2007
4:00 PM , Chevron Science Center 12
Professor Sharon Hammes-Schiffer of Penn State University
Hydrogen Tunneling and Protein Motion in Enzyme Reactions

[edit] August 28 and 30, 2007

Henry S. Frank Lecture Series
David J. Wales of Cambridge University.

• Energy Landscapes I:

  Structure, Dynamics, and Thermodynamics

  August 28, 2007

  4:00 PM; 12A Chevron Science Center

  Abstract

• Energy Landscapes II:

  From Local Properties to Global Organization

  August 30, 2007

  4:00 PM; 12B Chevron Science Center

  Abstract

[edit] May 14, 2007

Lecture by Prof. Julia M. Yeomans from University of Oxford.

3 PM; 307 Eberly Hall
Swimming with friends at low Reynolds number

[edit] May 10, 2007

CMMS Distinguished Lecture by Julia M. Yeomans from University of Oxford.

4 PM; Chevron Science Center 12B
Liquid drops on micropatterned surfaces: Where thermodynamics meets hydrodynamics

[edit] March 23, 2007

Seminar by Prof. Maceij Gutowski (Dept. of Chemistry; Heriot-Watt University, Edinburgh).

3 PM; 307 Eberly Hall
Proton transfer driven by excess charge as a trigger of chemical transformations.

[edit] March 30, 2007

Seminar by Dr. Niall English (Trinity College, Dublin).

9:30 AM 1175 Benedum Hall

[edit] January 25, 26 2007

Two seminars by Prof. Sharon Glotzer, University of Michigan will be held in room 1175 of Benedum Hall.

• Nano Institute talk: Thursday January 25, 2007 11:00 AM

  The complexity of tomorrow's nano building blocks: The many dimensions of anisotropy

• Chemical Engineering Department talk: Friday January 26, 2007 9:30 AM

  Using organics to assemble particles: Self-assembly of nanoparticle "surfactants" and other interesting shape amphiphiles