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Computational Center for Molecular Structure and Interactions. Computational Center for Molecular Structure and Interactions Jackson State University. Investigators Jerzy Leszczynski Jackson State University Department of Chemistry

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Computational Center for Molecular Structure and Interactions

Jackson State University


Jerzy LeszczynskiJackson State UniversityDepartment of Chemistry

Glake Hill, Jr.Jackson State UniversityDepartment of Chemistry

Ming-Ju HuangJackson State UniversityDepartment of Chemistry

Eric A. NoeJackson State UniversityDepartment of Chemistry

John WattsJackson State UniversityDepartment of Chemistry

Frank HagelbergJackson State UniversityDepartment of Physics

Tigran ShahbazyanJackson State UniversityDepartment of Physics

William Lester, Jr.University of California, BerkeleyDepartment of Chemistry

Computational Center for Molecular Structure and Interactions (CCMSI) is funded by the National Science Foundation (CREST program). The main goal of the Center is to establish a strong research and educational program in computational chemistry. The faculty members involved in this Center conduct collaborative research on the development of efficient computational methodologies and their application to the study of structures and properties of molecules ranging from model systems to large biomolecules. Three activities, focusing on applications of high-performance computational techniques are being carried out in the Center. These activities include: predictions of such phenomena as electric response properties in conjugated chains, dynamics of ureic compound, conformational properties of esters and amides, and interactions of nucleic and acid bases with polar solvents.

A major activity of the Center is focused on graduate students entering the recently approved Ph.D. program in chemistry and on lectures, workshops, seminar series, editing a 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.


Faculty: 8Post-Doctoral Associates: 9Visiting Scientists (per year): 20Graduate Students: 14Undergraduate Students: 6


National and International Recognition for Faculty Members

Editor “Structural Chemistry”, Kluwer/Plenum Press, 2004

Honorary Professorship, Wroclaw University of Technology, 2004

Outstanding Mississippi Chemist, ACS Mississippi Section, 2004

Million Dollar Grantsmanship Award, Jackson State University, 2004

The Most Published Faculty in College of Science,

Engineering and Technology Award, Jackson State University, 2004

Member, European Academy of Sciences, Arts and Humanities, 2004

Member of the Advisory Committee, The Benjamin Banneker Institute

for Science and Technology, 2004

President, US-Ukrainian Laboratory of Computational Chemistry, 2005

jackson state university jackson mississippi
Jackson State UniversityJackson, Mississippi

Southern School on Computational Chemistry

SSCC is an annual meeting of computational chemists primarily from the southern states. The meeting was first held in March, 2001 in Orange Beach, AL. This meeting is a good opportunity for the graduate and undergraduate students as well as the senior investigators to present the most recent results of their studies. The last meeting was attended by 85 participants.

Co-organized Conferences

Modelling 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.

2nd International Conference on Elementary Processes in Molecule-Metal Surface Interaction, San Juan, Puerto Rico, May 3-8, 2003.

Introduction to Molecular Modeling, Polish - American Workshop, Wroclaw, Poland, May 15-31, 2002.

Conference on Current Trends in Computational Chemistry

Invited Speakers:

CCTCC is an annual conference that covers all areas of computational as well as quantum chemistry. The conference started in 1992. The last meeting that was held in Jackson, MS on November 12-13, brought together more than 200 computational and quantum chemists from 24 countries.

Dr. Walter Hollis,

Deputy Under Secretary

of the Army

Dr. Donald E. Thompson

Division of Human Resource Development, NSF

Dr. Joseph Bordogna,

Deputy Director , NSF

CCMSI Summer Institute

Every year CCMSI offers a summer institute (June 5-July 30 in 2005). This program is open to all graduate and undergraduate students interested in Computational Chemistry. The objective of the Institute is to teach students quantum and computational chemistry as well as general research skills. Institute’s participants will also engage in research projects with the CCMSI faculty.

summer institute weekly sessions
Summer Institute Weekly Sessions
  • Shari Thomas
    • “Introduction of UNIX”
  • Andrzej Sadlej
    • “Introduction of quantum mechanics”
    • “Quantum chemistry: Concepts and methods”
  • Ras Pandey
    • “Surface in film growth from particles to bulk by computer simulation modeling”
  • David Magers
    • “Computation of Conventional Strain Energy in Cyclic Compounds”
  • Svein Saebo
    • Electron Correlation on Large Systems”
  • Maria Barysz, Andrzej Sadlej, and other invited speakers
    • “Topical Lectures”
  • Gregory Tschumper
    • “High Accuracy Quantum Chemistry”
  • Steven Davis
    • Multiconfiguration Self-Consistent Field Calculations: Theory and Practice for the Computational Chemist”
  • Mark Zottola
    • “An Acid-Catalyzed Mechanism to Explain the Antimalarial Activity of Qinghaosu and its Derivatives”
modelling and design of molecular materials workshop
Modelling and Design of Molecular Materials Workshop

(Wroclaw, Poland, September 16-20, 2004)

Workshop devoted to presentation of the contemporary computational methods and their applications in molecular modeling and design of molecular materials. Part of the lectures will be given by experimentalists involved in synthesis and testing of novel designed materials.

Co-Organized by:

Computational Center for Molecular Structure and Interactions (CCMSI)

Jackson State University (JSU), Jackson, MS, USA

pictures from poland
Pictures from Poland

Dr Glake Hill together with six students supported by JSU attended this meeting:

Jason Ford Green

Tiffani Holmes

Teri Robinson

Reeshemah Allen

Ilza Saez

Mary Williams

jackson state university jackson mississippi14
Jackson State UniversityJackson, Mississippi

Meeting of Nobel Laureates with Students

Recent Ph. D. Graduates:

T. Robinson with Dr. W. Kohn.

    • Yevgeniy Podolyan, 2002Research Associate, JSU;MS in Computer Science, JSU, 2003
  • Glake Hill, 2003Assistant Professor, JSU
    • Gareth Forde, 2003Post-doc. University of Minnesota, Medical School, MN

Publications by Students (2003-2004)

Dr. J. A. Pople

Dr. G. Hill, Jr with Dr. J. Karle.

Dr. H. Hauptman

  • Judge Brown, 2004
    • Dalephine Davis, 2004

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: 2ndbest 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 (1985 Nobel Laureate)

Tomekia Simeon: Selected for the 55th meeting of Nobel Laureates in Lindau, Germany, 2006

Postdoctoral Fellowships:

Dr. Glake Hill: Presidential Post-Doctoral Fellowship at University of California at Berkley

Dr. Gareth Ford: Post-Doctoral Fellowship at Mt. Sinai Medical School, NY