CONTENTS

3 Introduction

4 Conferences & Workshops

8 Accomplishments

10 A World of Collaboration

11 It’s all about Students

17 Research Highlights

19 Scientific Statistics

3

The Computational Chemistry Group at the Jackson State University has been established by Dr J. Leszczynski in 1990. The faculty members involved in this Group conduct collaborative research on the development of efficient computational methodologies and their applications to the study of structures and properties of molecules ranging from model systems to large biomolecules. These activities that apply the modern high-performance computational techniques include: predictions of such phenomena as electric response properties in conjugated chains; dynamics of ureic compounds; conformational properties of esters and amides; interactions of nucleic and acid bases with polar solvents; prediction of properties and toxicity of nitro compounds and nerve agents.

A major activity of the Group is focused on graduate students entering the recently approved Ph.D. program in chemistry. Other activities include lectures, workshops, seminar series, and editorials of book series and international scientific journals in the area of computational chemistry and summer research programs for undergraduate students. Training includes mentoring of undergraduate and graduate students and postdoctoral fellows. Currently there are 9 post-doctoral associates, 13 graduate students, and over 20 visiting scientists (per year) in the JSU Computational Chemistry program.

Computational Chemistry at Jackson State University

Contact Information:

Dr. Jerzy Leszczynski Professor of Chemistry and President's Distinguished Fellow, Director, NSF-CREST Computational Center for Molecular Structure and Interactions Jackson State University

Phone: 601-979-3482 Fax: 601-979-7823

E-mail: jerzy@ccmsi.us Web: http://ccmsi.us/leszczynski/

4

CCTCC is an annual conference series that covers all areas of computational as well as quantum chemistry. The conference begun in 1992. Among the conference participants are four Nobel Prize Laureates. Three of them attended the meeting more than one time. The last meeting that was held in Jackson, MS on November 12-13, 2004 brought together more than 200 computational and quantum chemists from 24 countries.

The format consists of a series of invited plenary lectures and poster presentations on Friday and Saturday covering applications as well as theory. As suggested by Professor and Nobel Prize Laureate John Pople, starting with the 11th CCTCC, each meeting features a talk named after eminent computational chemists. In the previous years, these talks featured David Buckingham from the University of Cambridge, Ernest R. Davidson from the University of Washington, Peter Pulay from the University of Arkansas. In 2005, the fourth presentation in this series will be given by Dr. Michele Parrinello from the Swiss Federal Institute of Technology Zurich. The conference also features another talk given in the ancillary Noble Lecture Series. The lectures in this series are presented in a relaxed, after-dinner atmosphere by noble speakers and are devoted to noble scientific events and people. As such, it is an exceptional lecture to the conference and, contrary to the regular talks, might not necessarily report any current findings.

Conference on Current Trends in Computational Chemistry (CCTCC)

5

The Southern School on Computational Chemistry is organized together by the Jackson State University members of the NSF-EPSCOR Computational Chemistry Cluster and the Army High Performance Computing Research Center.

This is an annual meeting of computational chemists primarily from the southern states. The meeting is a good opportunity for graduate and undergraduate students, as well as senior investigators, to present the most recent results of their studies. The last school was attended by 97 participants.

Southern School on Computational Chemistry

6

Every year NSF CREST

Computational Center for Molecular

Structure and Interactions offers an eight

week summer institute (from the beginning

of June through the end of July). This

program is open to all graduate and

undergraduate students, as well as other

scientists from the United States and

abroad who are interested in learning the

fundamentals of Computational Chemistry.

The objective of the Institute is to

teach students quantum and computational

chemistry as well as general research skills.

Institute participants also engage in research

projects with the faculty and staff of the

Center. Most of the projects performed by

the students are presented during the fall

CCTCC conference and some result in

journal publications. Each year the summer

institute is attended by 15-20 students, of

whom majority are African-Americans.

Summer Institute

7

Modeling Interactions in Biomolecules II, Workshop in Prague, Czech Republic, Sept. 5-9, 2005. High Performance Computational Models for Molecular Recognition and Biosensing, Workshop at University of California, St. Barbara, California, August 1-2, 2005. 1st International Symposium on Methods and Applications of Computational Chemistry, Kharkov, Ukraine, June 31-July 1, 2005 Modeling and Design of Molecular Materials, Workshop in Wroclaw, Poland, Sept. 16-20, 2004. Modeling Interactions in Biomolecules, Workshop in Nove Hrady, Czech Republic, Sept. 15-20, 2003. Introduction to Molecular Modeling, Polish - American Workshop, Wroclaw, Poland, May 15-31, 2002.

Co-organized Conferences

8

Editorial Activities

Editor of the Structural Chemistry, Kluwer Founding Editor-in-Chief of International

Journal of Molecular Sciences, Molecular Diversity Preservation International

Member of the Editorial board for Annals of the European Academy of Sciences

Senior Editor of Asian Journal of Spectroscopy Member of the Editorial Board for the

International Journal of Quantum Chemistry. Member of the Editorial Board for Science and Society,

Scientific Center of the Polish Academy of Science in Paris and European Academy of Sciences, Arts and Humanities.

Member of the Editorial Board for International Journal of Environmental Research and Public Health, Molecular Diversity Preservation International

Editor of the book series:

“Challenges and Advances in Computational Chemistry and Physics,” Springer “Computational Chemistry: Reviews of Current Trends”, World Scientific

(10 volumes).

Guest Editor of:

Computational Molecular Biology for a book series Theoretical and Computational Chemistry, Vol. 8, Elsevier

Computational Materials Science for a book series Theoretical and Computational Chemistry, Vol. 15, Elsevier

Guest Editor of the journals:

Journal of Molecular Structure - THEOCHEM, (Elsevier) – 8 issues.

Parallel Computing (Elsevier) – 1 issue. Biopolymers (Nucleic Acid Sciences) (Wiley) –

1 issue. International Journal of Quantum Chemistry (Wiley)

– 3 issues.

Accomplishments

9

Journal Referee

• Accounts of Chemical Research • Australian Journal of Chemistry • Bioorganic Chemistry • Biopolymers-Biospectroscopy • Canadian Journal of Chemistry • Chemical Physics • Collection of Czechoslovak Chemical Communications • Computers and Chemistry • Environmental Science & Technology • Industrial and Engineering Chemistry Research • Inorganic Chemistry • International Journal of Quantum Chemistry • Journal of Biomolecular Structure & Dynamics • Journal of Chemical Society, Perkin Transaction 2 • Journal of Chemical Theory and Computation • Journal of Computational Chemistry • Journal of Computer-Aided Molecular Design • Journal of Inorganic Biochemistry • Journal of Medicinal Chemistry • Journal of Molecular Modeling • Journal of Molecular Structure • Journal of Molecular Structure (THEOCHEM) • Journal of Nanoscience and Nanotechnology • Journal of Organic Chemistry • Journal of Organometallic Chemistry • Journal of Photochemistry and Photobiology A: Chemistry • Journal of Physical Chemistry • Journal of Physical Organic Chemistry • Journal of the American Chemical Society • Langmuir • Magnetic Resonance in Chemistry • Molecular Physics • New Journal of Chemistry • Physical Chemistry Chemical Physics • Proceedings of the National Academy of Sciences of the USA • Structural Chemistry • Tetrahedron • Theoretical Chemistry Accounts • Vibrational Spectroscopy

10

The Computational Chemistry Group collaborates with researchers from many countries. Such collaboration brings an additional expertise to the JSU campus, and results in more than 30 collaborative papers per year. It also includes students’ exchange – both JSU students visit different laboratories, and foreign students visit JSU and work with our faculty and students on joined projects.

Algeria Australia

Canada Chile

Czech Republic France

Germany Guatemala

Hungary India Italy

Japan

Kazakhstan Mexico People Republic of China Poland Puerto Rico Republic of South Africa Russia Slovakia Spain Ukraine Uzbekistan

A World of Collaboration

11

Department of Chemistry at Jackson State University started to admit students to the new

Ph.D. program in the Fall of 1999. Since then, four computational chemists obtained their

Ph.D. degrees from Jackson State University. Currently, there are 43 students enrolled in

the graduate chemistry program. Thirteen Ph.D. students are being currently supported

by the Computational Chemistry Group.

Recent Ph. D. Graduates

Gareth Forde, Ph.D. 2003 Post-doc. Mt. Sinai School of Medicine, NY 2003 – 2004. Student. University of Minnesota, Medical School, MN, 2004 – Present. Glake Hill, Ph.D. 2003 Presidential Post-Doctoral Fellowship, University of California, Berkley, CA 2003 – 2004. Assistant Professor, JSU 2004 – Present Yevgeniy Podolyan, Ph.D. 2002. MS in Computer Science, JSU, 2003. Research Associate, JSU, 2002– Present.

It’s all about students

12

Current Graduate Students

Reeshemah Allen B.S., Tougaloo College Research on antioxidants, interaction of DNA bases with metal cations.

Olexander Isayev M.S., Dnepropetrovsk National University, Ukraine Theoretical investigation of reduction of nitroaromatic compounds. I am also interested in structure and dynamics of biomolecules, and their interaction with water.

Teri L. Robinson M.S., Louisiana State University B.S. Jackson State University My research involves fundamental studies in dihydrogen bonding and isolated DNA as well as the development of an ab-initio derived force field method for DNA bases.

Jaroslaw J. Szymczak M.S., Wroclaw University of Technology, Poland I am interested in analysis of the physical nature of intermolecular interactions in molecular complexes, especially involving weak interacting species.

13

Julia Saloni M.S., Wroclaw University of Technology, Poland Theoretical investigation of bonding and properties of complexes with heavy elements.

Tomekia Simeon B.S., Tougaloo College

Prediction of molecular structures and properties af modified

fullerenes.

Al’ona Furmanchuk M.S., Dniepropetrovsk National University, Ukraine My current work includes theoretical investigation of structure, hydration of nucleotides, and improvement of existing molecular-mechanics force fields for DNA.

Yuliya Paukku B.S., Dniepropetrovsk National University, Ukraine My research work is connected with conformational analysis of nerve agents. Also, I am interested in adsorption and decomposition of chemical warfare agents.

14

Yana Kholod M.S., Dniepropetrovsk National University, Ukraine

Theoretical study of CL-20 hydrolysis in alkaline solutions. DFT study of vibrational spectra. Theoretical UV-spectral investigation of the CL-20 irradiation process. Conformational analysis of some polymorphic forms of CL-20.

Dmytro Kosenkov M.S., National Taras Shevchenko University of Kiev, Ukraine Current research interests: Conformational analysis of modified nucleosides and nucleotides. Structural study of nucleotide-metal complexes. Mechanisms of nucleobase tautomerization in gas-phase.

Jason Ford-Green B.S., Florida A & M University Theoretical Conformational Studies on Parathion.

Talibah Smith B.S., Jackson State University Theoretical design of new efficient drugs.

Ayorinde Hassan B.S., Rust College Structure, properties and reactivites of linear unsaturated hydrocarbons. The effect of increasing the chain length on the properties of linear unsaturated hydrocarbons.

15

National and International Recognitions

Teri Robinson : Excellent Poster Presentation, Modelling and Design of Molecular Materials Workshop, Poland.

Teri Robinson : Alonzo Crim Student Award for Excellence in Mathematics and/or Science, Washington, D.C.

Teri Robinson : Selected for the 54rd meeting of Nobel Laureates in Lindau, Germany, 2004.

Jason Ford-Green : Best poster award at 13th Conference on Current Trends in Computational Chemistry.

Courtney Watts : 2nd best poster award at 13th Conference on Current Trends in Computational Chemistry.

Glake Hill : Selected for the 52rd meeting of Nobel Laureates in Lindau, Germany, 2002.

Teri Robinson : Best poster award at 12th Conference on Current Trends in Computational Chemistry.

Jaroslaw Szymczak : 2nd best poster award at 12th Conference on Current Trends in Computational Chemistry.

Reeshemah Allen : AGEM Conference. 2rd Place Graduate Student Oral Presentation Award.

Teri Robinson : AGEM Conference. 3rd Place Graduate Student Oral Presentation Award.

Tomekia Simeon : LSAMP Fellow. Tomekia Simeon : Selected for Summer

Fellowship at NRL with Dr. J. Karle.

Student’s Awards

52nd & 54ndMeeting of Nobel 

Laureates Lindau, Germany

2002, 2004 

16

Development and refinement of techniques to characterize, assemble & alter matter on the nanometer scale. These activities need to be guided by a thorough understanding of the principles that govern the nanosphere. The contributions to this field of investigation are related to clusters in the gas phase as well as in contact with surfaces, with special emphasis on fullerenes, silicon clusters and multiligated metal cations. Differential Transition State Stabilization within the Active Site Environment. The work concerns the insertion of the transition state into the active site of the cytidine deaminase, along with the response of the differential electrostatic potential and field on the active site surface. Theoretical Study of Adsorption of Methyl tert-buthyl Ether on Broken Clay Minerals Surfaces Cyclodextrins as Extraction Solvents for Polycyclic Aromatic Hydrocarbons (PAH). The goal of this research will answer several questions such as which methyl β-cyclodextrin is the best to form inclusion complexes with PAHs? How does the size of the guest/host compounds affect the formation of the complexes? Structure-Toxicity Relationship (QSAR) of Nitroaromatic compounds. Toxicity data (LD50) for nitroaromatic compounds has been related to their electronic and structural preoperties.

Research Highlights

17

Study of biological Active Compounds by Quantitative Structure-Activity Relationship (QSAR) methodology. Application of Genetic Algorithm method combined with multiple linear regression for building mathematical QSAR models of structure-activity relationship and prediction the activity for new, untested compounds. Adsorption of Sarin and Soman on Octahedral Surface of Dickite.

Adsorption and Decomposition of Sarin and Soman on Magnesium and Calcium Oxides. Quantum Transport In Porphyrin. Recent developments in nanotechnology open the possibility for production of nanoscale sensors which provide instant and inexpensive way to monitor environmental conditions and to diagnose chemical and biological hazards. Modelling of the Stabilization of the System Consisting of a Single Walled (5,5) Carbon Nanotube C60H20 with Cumulenic or Acetylenic Chain. Reduction of Nitrobenzene by (001) Face of Iron Oxide, Iron Oxo-species.

18

Productivity of selected Chemistry Departments (measured by referred publications according to the ACS directory of graduate research).

Year School

1993 1995 1997 1999 2001 2003

Faculty Members 22 25 24 17 15 19 Publications 107 93 94 78 66 89

Miss. State University

Publ./Members 4.86 3.72 3.92 4.59 4.4 4.68 Faculty Members 13 15 15 14 16 16

Publications 44 49 44 48 63 46 University of Miss Publ./Members 3.38 3.27 2.93 3.43 3.94 2.87

Faculty Members 19 20 19 19 18 13 Publications 50 74 79 78 48 49

University of Southern Miss.

Publ./Members 2.63 3.7 4.16 4.11 2.67 3.77 Faculty Members 15 N/A 20 21 21 17

Publications 23 94 76 115 40 Clark Atlanta

University Publ./Members 1.53 4.7 3.62 5.48 2.35

Faculty Members 21 23 24 23 20 22 Publications 56 86 51 79 109 105 Howard University

Publ./Members 2.67 3.74 2.13 3.43 5.45 4.77 Faculty Members 14 16 17 19 19 22

Publications 53 55 43 123 73 136 Florida International

University Publ./Members 3.79 3.44 2.53 6.47 3.84 6.18

Faculty Members N/A 14 12 16 15 12

Publications 58 74 127 135 96 Jackson State

University Publ./Members 4.14 6.17 7.94 9.00 8.00

Scientific Statistics

19

Productivity of Selected Chemistry Departments (publications per faculty member)

19931995

19971999

20012003

1

2

3

4

5

6

7

8

9

Miss. State Univ.

Univ. of Miss.

Univ. of Southern Miss.

Clark Atlanta Univ.

Howard Univ.

Florida International Univ.

Jackson State Univ.

Students Publications and Presentations, Computational Chemistry Group, JSU; 2003-2004

0

25

50

75

Presentations Publications Awards

20