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Markus Dittrich

Hello and welcome to my website!

My name is Markus Dittrich and I am a post-doctoral researcher in the Theoretical and Computational Biophysics Group here at the Beckman Institute of the University of Illinois at Urbana-Champaign.


Curriculum Vitae and Resume:

* CV of Markus Dittrich
* Resume of Markus Dittrich

Contact Information


Theoretical and Computational Biophysics Group
Beckman Institute for Advanced Science and Technology
University of Illinois at Urbana-Champaign
405 N. Mathews Ave.,
Urbana, IL 61801

phone: (217) 244 1612
fax : (217) 244 6078

email: markus@ks.uiuc.edu

Education:

* Ph.D. in Physics, University of Illinois at Urbana-Champaign, 2005
* Diploma in Physics, University of Regensburg, Germany, 2000

Awards:

* 2003 Bobone Award , Physics Department UIUC

Research Interests:

QM/MM Studies of the Chemomechanical Coupling in F1-ATPase

The focus of this exciting project is the molecular mechanism of ATP hydrolysis/synthesis and rotatory catalysis in the molecular motor F1-ATPase. Of particular interest is the question how the chemical energy stored in ATP is converted into mechanical motion and how cooperativity between different catalytic sites is achieved. To this end, we employ a combined quantum mechanical/molecular mechanical (QM/MM) simulation methodology. This allows to study the ATP hydrolysis reaction inside the extended protein environment provided by F1.

Computational Study of Photoexcitation in a Plant Blue-Light Photoreceptor

Plants use sophisticated photosensing mechanisms to maximize their utilization of the available sunlight and to control developmental processes. The plant blue-light receptors of the phot family mediate plant phototropism and contain two light, oxygen, and voltage (LOV) sensitive domains as photoactive elements. In a recent study, we have used a QM/MM approach to study the photocycle of a complete Phot-LOV1 domain from C. reinhardtii. Our calculations provide an electronic level characterization of several important intermediates during the photocycle and allow the identification of the flavin-cysteinyl adduct formation pathway to be of the neutral radical-pair type.


Talks:

* Insights into the mechanism of molecular motors,
Seminar, J. Stiles Laboratory, 2006, Pittsburgh Supercomputing Center, Pittsburgh, PA.

* Quantum mechanical/molecular mechanical simulations of biomolecular systems,
Seminar, 2006, Sandia National Laboratory, Albuquerque, NM.

* Quantum mechanical/molecular mechanical simulations of biomolecular systems,
Seminar, A. Sali Laboratory, 2005, UCSF, San Francisco, CA.

* Quantum mechanical/molecular mechanical simulations of biomolecular systems,
Seminar, David Baker Laboratory, 2005, Univ. of Washington, Seattle, WA.

* When light falls in LOV: A computational study of a plant photoreceptor,
Biophysics and Computational Biology Summer Symposium,
Illinois Biophysics Society, 2005, UIUC, Urbana, IL.

* Quantum mechanical/molecular mechanical simulations of biomolecular systems,
International Workshop on Classical and Quantum Dynamical Simulations
in Chemical and Biological Physics
, 2005, MPIPKS, Dresden, Germany

* Computational study of the chemomechanical coupling and ATP hydrolysis in F1-ATPase,
BPS Annual Meeting, 2005, Long Beach, CA

* Insights into the molecular mechanism of ATP synthase, Gordon Research Conference on
Molecular and Cellular Bioenergetics, 2004, Proctor Academy, Andover, NH

General Articles:

* Protein Motors Incorporated provides a nice and non-technical description of ATP synthase
and our work on ATP hydrolysis in F1 performed on the Jonas cluster at the PSC.

Poster Presentations:

* Computational Study of ATP Hydrolysis and Force Generation in PcrA Helicase,
Biophysical Society Annual Meeting, 2006, Salt Lake City, UT

* QM/MM study of ATP hydrolysis in F1-ATPase,
Biophysical Society Annual Meeting, 2004, Baltimore, MD

* ATP hydrolysis in F1-ATPase: A combined ab initio QM/MM study,
Biophysical Society Annual Meeting, 2003, San Antonio, TX


Publications:

Publications Database Zooming in on ATP hydrolysis in F1. Markus Dittrich and Klaus Schulten. Journal of Bioenergetics and Biomembranes, 37:441-444, 2005. When light falls in LOV: A quantum mechanical/molecular mechanical study of photoexcitation in Phot-LOV1 of Chlamydomonas reinhardtii. Markus Dittrich, Peter L. Freddolino, and Klaus Schulten. Journal of Physical Chemistry B, 109:13006-13013, 2005. ATP hydrolysis in the bTP and bDP catalytic sites of F1-ATPase. Markus Dittrich, Shigehiko Hayashi, and Klaus Schulten. Biophysical Journal, 87:2954-2967, 2004. On the mechanism of ATP hydrolysis in F1-ATPase. Markus Dittrich, Shigehiko Hayashi, and Klaus Schulten. Biophysical Journal, 85:2253-2266, 2003. Quasicontinuum representations of atomic-scale mechanics: From proteins to dislocations. Rob Phillips, Markus Dittrich, and Klaus Schulten. Annual Review of Materials Research, 32:219-233, 2002.