University International

*. Personal

Name Sivakumar Sekharan, Ph.D.

Date and place of birth 28.05.1979 in Chennai, INDIA

Current Address **** *, ***** ***** ***** Rd, Decatur,

GA – 30033-3758, USA.

Business Address Cherry Logan Emerson Center for

Scientific Computation,

Emory University, GA – 30322, USA.

Email: *******@*****.***

Phone +1-404-***-****

Green Card (in process) EB1A petition filing date: February 2011

Marital Status Married

2. Professional Career

1997-2000 Bachelors in Chemistry, Madras Christian College, INDIA

2000-2002 Masters in Applied Chemistry, Regional Engineering College,

Thiruchirapalli, INDIA

2003-2006 Ph.D. Theoretical Chemistry, University of Duisburg-Essen,

GERMANY, Graduate Student with Prof. Dr. Volker Buss

2007-2008 Max-Planck-Institute for Polymer Research, GERMANY,

Research Associate with Prof. H. W. Spiess

Since-2008 Emory University, USA

Research Associate with Prof. K. Morokuma

April/May 2010 Fukui Institute for Fundamental Chemistry, JAPAN

Visiting Research Fellow with Prof. K. Morokuma

3. Research Interests

Computational studies of ligand-protein interaction in membrane proteins,

Structure function relationship of G-Protein Coupled Receptors,

Quantum Mechanics/Molecular Mechanics (QM/MM) Studies of Visual and Archaeal

Rhodopsins, Evolutionary Elasticity of Visual Pigments,

Role of Internal Water Molecules in Membrane Proteins,

Exploitation of structural information in protein flexibility,

Electronic effects of ligand in receptor binding sites,

Retinal in Nanotubes.

4. Computational Skills

Quantum Chemistry Packages: ONIOM:QM/MM, Molecular Modeling,

MOLCAS:CASSCF/CASPT2, SORCI+Q, MRCI, DDCI2, Car-Parrinello Molecular

Dynamics (CPMD), Nucleus Independent Chemical Shift (NICS), Gaussian, VMD,

ChemOffice, Molden, Molekel, Cerius2.

Programming Basic Java

Operating Systems Linux, UNIX and Windows.

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5. Professional Duties/Affiliations

Editorial Board Member of the Journal of Physical Chemistry and Biophysics

Reviewer for

Journal of the American Chemical Society

Journal of Physical Chemistry

Journal of Physical Chemistry Letters

Journal of Chemical Theory and Computation

Journal of Chemical Information and Modeling

Journal of Molecular Graphics and Modelling

Journal of Photochemistry and Photobiology

Journal of Chemical Research in Toxicology

New Journal of Chemistry

Nominated Full Member of Sigma Xi

Nominated Member of American Chemical Society (ACS)

Member of American Association for the Advancement of Science (AAAS)

Abstractor for Quantum Chemistry Library Database (QCLDB)

6. Publications (13), Book Chapter (1)

Sekharan S., Yokoyama. S., Morokuma K.: QM/MM Structure, Enantioselectivity, and

Spectroscopy of HydroxyRetinals and Insights into the Evolution of Color Vision in Small

White Butterflies. J. Am. Chem. Soc. 2011, (Submitted).

Percec V., Peterca M., Aqad E., Imam, M. R., Leowanawat P., Rosen, B, M., Tadjiev T.,

Zeng X., Ungar G., Akbey U., Graf R., Sekharan S., Sebastiani D., Spiess, H. W., Heiney P.

A., Hudson S. D.: Self-Assembly of Dendronized Perylenes Bisimides into Complex Helical

Columns. J. Am. Chem. Soc. 2011, 133, 121**-*****.

Sekharan S., Altun A., Morokuma K.: BOOK CHAPTER on Invitation, Volume 7, Topic:

Computational Chemistry of Vision in Vertebrates and Invertebrates. Annual Reports in

Computational Chemistry. 2011, (in press).

Sekharan S., Morokuma K.: QM/MM Study of the Structure, Energy Storage and Origin of

the Bathochromic Shift in Vertebrate and Invertebrate Bathorhodopsins. J. Am. Chem. Soc.

2011, 133, 4734-4737.

Sekharan S., Altun A., Morokuma K.: QM/MM Study of Dehydro and Dihydro β-Ionone

Retinal Analogues in Bovine and Squid Rhodopsins: Implications for Vision in Salamander

Rhodopsin. J. Am. Chem. Soc. (Communication) 2010, 132, 158**-*****.

Sekharan S., Morokuma K.: Drawing the Retinal out of its Comfort Zone: An ONIOM

(QM/MM) Study of Mutant Squid Rhodopsin. J. Phys. Chem. Lett. 2010, 1, 668-672.

Sekharan S., Altun A., Morokuma K.: Photochemistry of Visual Pigment in a Gq Protein-

Coupled Receptor (GPCR) – Insights from Structural and Spectral Tuning Studies on Squid

Rhodopsin. Chem. Eur. J (Communication), 2010, 16, 1744-1749.

Hansen MR., Graf R., Sekharan S., Sebastiani D.: Columnar packing motifs of functionalized

perylene derivatives: local molecular order despite long-range disorder.

J. Am. Chem. Soc. (Article), 2009, 131, 5251-5256.

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Sekharan S.: Water-mediated Spectral Shifts in Rhodopsin and Bathorhodopsin.

Photochem. Photobiol. (Review), 2009, 85, 517-20.

Sekharan S., Buss V.: Glutamic acid 181 is uncharged in dark-adapted visual rhodopsin. J.

Am. Chem. Soc. (Communication), 2008, 130, 172**-*****.

Sekharan S., Sugihara M., Weingart O., Okada T., Buss V.: Protein Assistance in the

Photoisomerization of Rhodopsin and 9-cis-Rhodopsin – Insights from Experiment and

Theory. J. Am. Chem. Soc. (Communication), 2007, 129, 1052-1054.

Sekharan S., Sugihara M., Buss V.: Origin of Spectral Tuning in Rhodopsin – It is Not the

Binding Pocket. Angew. Chem. Int. Ed. (VIP Comunication), 2007, 46, 269-271.

Sekharan S., Sugihara M., Buss V.: Ursprung der spektralen Feineinstellung in Rhodopsin:

es ist nicht die Bindungstasche. Angew. Chem. (VIP Comunication), 2007, 119, 273-275.

Sekharan S., Weingart O., Buss V.: Ground and Excited States of Retinal Schiff Base

Chromophores by Multiconfigurational Perturbation Theory. Biophys. J. (Letters), 2006, 91,

L07-L09.

7. Stipends/Awards

Since-2011 NIH fellowship

2010 Atlanta Area Chemical Physics (AACP) Award given by Emory

University & Georgia Tech

2008-2010 Emory University Fellowship

2007-2008 Max-Planck-Institute Fellowship

2006 German Cancer Research Center (DKFZ) Scholarship

2003-2005 German Research Council (DFG) Scholarship

8. Invited Talks

14th International Conference on Retinal Proteins – USA

08/2010

22/2010 Gakushuin University, JAPAN

04/2010 Nagoya Institute of Technology, JAPAN

13th International Conference on Retinal Proteins – SPAIN

06/2008

02/2008 Massachusetts Institute of Technology - USA

02/2008 Brandeis University – USA

10/2007 International Symposium on Retinal Proteins – GERMANY

09/2006 Symposium on Structure and Function of Retinal Proteins –

GERMANY

9. Travel Grants

01/2011 Keystone Symposia on Molecular and Cellular Biology – USA

04/2010 Nagoya Institute of Technology, JAPAN

01/2008 Gordon Research Conference, USA

13th International Conference on Retinal Proteins – SPAIN

06/2008

10/2007 International Symposium on Retinal Proteins – GERMANY

12th International Conference on Retinal Proteins – JAPAN

06/2006

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10. Poster Presentations

01/2011 Keystone Symposia on Molecular and Cellular Biology - USA

14th International Conference on Retinal proteins (ICRP) - USA

07/2010

06/2008 CPMD 2008 – Conference on Modeling and Computation of

Structure and Dynamics of Condensed Phase Systems - ITALY

01/2008 Gordon Research Conference on Photosensory Receptors and Signal

Transduction - USA

12th International Conference on Retinal proteins (ICRP) - JAPAN

06/2006

11/2004 International Symposium on Structure and Dynamics of

Heterogenous systems – Duisburg, GERMANY

09/2004 International Symposium on Retinal Proteins - Heidelberg,

GERMANY

8th Sostrup Summer School for Quantum Chemistry – DENMARK

06/2004

11. References

Prof. Keiji Morokuma, Emory University, USA. *****.********@*****.***

Prof. Dr. Volker Buss, University of Duisburg-Essen, GERMANY. ******.****@***-***.**

12. Declaration

“The above information, to the best of my knowledge, is correct and true.

PLACE: ATLANTA, USA

DATE: 08/16/2011 (Dr. SIVAKUMAR SEKHARAN)

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