Computational Center for Computational Center for Molecular Structure and Molecular Structure and

InteractionsInteractions

MississippiMississippi

State State UniversityUniversity

University University of of MississippiMississippi

University University of Southern of Southern MississippiMississippi

Jackson Jackson State State UniversityUniversity

19931993

Faculty MemberFaculty Member 2222 1313 1919 N/AN/A

PublicationsPublications 107107 4444 5050

Publications/Publications/MemberMember

4,864,86 3,383,38 2,632,63

19951995

Faculty MemberFaculty Member 2525 1515 2020 1414

PublicationsPublications 9393 4949 7474 5858

Publications/Publications/MemberMember

3,723,72 3,273,27 3,703,70 4,144,14

19971997

Faculty MemberFaculty Member 2424 15 15 1919 1212

PublicationsPublications 9494 4444 7979 7474

Publications/Publications/MemberMember

3,923,92 2,932,93 4,164,16 6,176,17

19991999

Faculty MemberFaculty Member 1717 1414 1919 1616

PublicationsPublications 7878 4848 7878 127127

Publications/Publications/MemberMember

4,594,59 3,433,43 4,114,11 7,947,94

20012001

Faculty MemberFaculty Member 1515 1616 1818 1616

PublicationsPublications 6666 6363 4848 135135

Publications/Publications/MemberMember

4,404,40 3,943,94 2,672,67 8,448,44

InvestigatorsInvestigators

Jerzy LeszczynskiJerzy LeszczynskiJackson State UniversityJackson State UniversityDepartment of ChemistryDepartment of Chemistry

Glake Hill, Jr.Glake Hill, Jr.Jackson State UniversityJackson State UniversityDepartment of ChemistryDepartment of Chemistry

Ming-Ju HuangMing-Ju HuangJackson State UniversityJackson State UniversityDepartment of ChemistryDepartment of Chemistry

Eric A. NoeEric A. NoeJackson State UniversityJackson State UniversityDepartment of ChemistryDepartment of Chemistry

John WattsJohn WattsJackson State UniversityJackson State UniversityDepartment of ChemistryDepartment of Chemistry

Frank HagelbergFrank HagelbergJackson State UniversityJackson State UniversityDepartment of PhysicsDepartment of Physics

Tigran ShahbazyanTigran ShahbazyanJackson State UniversityJackson State UniversityDepartment of PhysicsDepartment of Physics

William Lester, Jr.William Lester, Jr.University of California, University of California, BerkeleyBerkeleyDepartment of ChemistryDepartment of Chemistry

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

A major activity of the Center is focused A major activity of the Center is focused on graduate students entering the recently on graduate students entering the recently approved Ph.D. program in chemistry and on approved Ph.D. program in chemistry and on lectures, workshops, seminar series, editing a lectures, workshops, seminar series, editing a book series and international scientific book series and international scientific journals in the area of computational journals in the area of computational chemistry and summer research programs for chemistry and summer research programs for undergraduate students. Training includes undergraduate students. Training includes mentoring of undergraduate and graduate mentoring of undergraduate and graduate students and postdoctoral fellows.students and postdoctoral fellows.

CCMSI Publications

0

10

20

30

40

50

60

70

1995 1996 1997 1998 1999 2000 2001 2002 2003 2004

Year

Papers Chapters

PeoplePeople

Faculty:Faculty: 88Post-Doctoral Associates:Post-Doctoral Associates:

9 9Visiting Scientists (per year): Visiting Scientists (per year): 20 20Graduate Students: Graduate Students: 1414Undergraduate Students:Undergraduate Students:

6 6

Computational Center for Molecular Structure and InteractionsComputational Center for Molecular Structure and InteractionsJackson State UniversityJackson State University

CCMSI MembersCCMSI Members

Accomplishments for 2006-Accomplishments for 2006-2007 2007

Book EditedBook Edited 22

Special Journal Issues EditedSpecial Journal Issues Edited 33

Organized Conferences Organized Conferences 33

Book ChaptersBook Chapters 22

Research PapersResearch Papers 8585

Invited TalksInvited Talks 1717

Conference PresentationsConference Presentations 106106

CitationsCitations Over 800Over 800

GraduationsGraduations 3 Ph.D + 6 M.S. students3 Ph.D + 6 M.S. students

Current Number of Graduate Current Number of Graduate (Undergraduate) Students(Undergraduate) Students 18 (5)18 (5)

Total Number (Amount) of Total Number (Amount) of GrantsGrants 22 ($1.9M)22 ($1.9M)

National and International National and International Recognition for Faculty Members Recognition for Faculty Members

Editor “Structural Chemistry”, Kluwer/Plenum Press, 2004Editor “Structural Chemistry”, Kluwer/Plenum Press, 2004 Honorary Professorship, Wroclaw University of Technology, 2004Honorary Professorship, Wroclaw University of Technology, 2004

Outstanding Mississippi Chemist, ACS Mississippi Section, 2004Outstanding Mississippi Chemist, ACS Mississippi Section, 2004

Million Dollar Grantsmanship Award, Jackson State University, 2004Million Dollar Grantsmanship Award, Jackson State University, 2004

The Most Published Faculty in College of Science, The Most Published Faculty in College of Science, Engineering and Technology Award, Jackson State University, 2004Engineering and Technology Award, Jackson State University, 2004

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

Member of the Advisory Committee, The Benjamin Banneker Member of the Advisory Committee, The Benjamin Banneker InstituteInstitute for Science and Technology, 2004 for Science and Technology, 2004

President, US-Ukrainian Laboratory of Computational Chemistry, President, US-Ukrainian Laboratory of Computational Chemistry, 2005 2005

Jackson State UniversityJackson State UniversityJackson, MississippiJackson, Mississippi

Conference on Current Trends in Conference on Current Trends in Computational ChemistryComputational Chemistry

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

CCMSI Summer InstituteCCMSI Summer Institute

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

Southern School on Computational Southern School on Computational ChemistryChemistrySSCC is an annual meeting SSCC is an annual meeting

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

Modelling and Design of Molecular Modelling and Design of Molecular MaterialsMaterials, workshop in Wroclaw, Poland, , workshop in Wroclaw, Poland, Sept. 16-20, 2004.Sept. 16-20, 2004.

Modeling Interactions in BiomoleculesModeling Interactions in Biomolecules, , workshop in Nove Hrady, Czech Republic, workshop in Nove Hrady, Czech Republic, Sept. 15-20, 2003.Sept. 15-20, 2003.

22ndnd International Conference on International Conference on Elementary Processes in Molecule-Metal Elementary Processes in Molecule-Metal Surface InteractionSurface Interaction, San Juan, Puerto Rico, , San Juan, Puerto Rico, May 3-8, 2003.May 3-8, 2003.

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

Dr. Joseph BordognaDr. Joseph Bordogna, , Deputy Director Deputy Director , NSF, NSF

Invited Invited SpeakerSpeakerss::

Dr. Walter Hollis,Dr. Walter Hollis,Deputy Under Secretary Deputy Under Secretary

of the Armyof the Army

Dr. Donald E. ThompsonDr. Donald E. ThompsonDivision of Human Division of Human

Resource DevelopmentResource Development, NSF, NSF

Summer Institute Weekly Sessions Summer Institute Weekly Sessions Shari ThomasShari Thomas

• ““Introduction of UNIX”Introduction of UNIX” Andrzej SadlejAndrzej Sadlej

• ““Introduction of quantum mechanics”Introduction of quantum mechanics”• ““Quantum chemistry: Concepts and methods”Quantum chemistry: Concepts and methods”

Ras PandeyRas Pandey • ““Surface in film growth from particles to bulk by computer simulation Surface in film growth from particles to bulk by computer simulation

modeling”modeling” David MagersDavid Magers

• ““Computation of Conventional Strain Energy in Cyclic Compounds”Computation of Conventional Strain Energy in Cyclic Compounds” Svein SaeboSvein Saebo

• Electron Correlation on Large Systems”Electron Correlation on Large Systems” Maria Barysz, Andrzej Sadlej, and other invited speakersMaria Barysz, Andrzej Sadlej, and other invited speakers

• ““Topical Lectures”Topical Lectures” Gregory TschumperGregory Tschumper

• ““High Accuracy Quantum Chemistry”High Accuracy Quantum Chemistry” Steven DavisSteven Davis

• Multiconfiguration Self-Consistent Field Calculations: Theory and Multiconfiguration Self-Consistent Field Calculations: Theory and Practice for the Computational Chemist”Practice for the Computational Chemist”

Mark ZottolaMark Zottola• ““An Acid-Catalyzed Mechanism to Explain the Antimalarial Activity of An Acid-Catalyzed Mechanism to Explain the Antimalarial Activity of

Qinghaosu and its Derivatives”Qinghaosu and its Derivatives”

1313thth CCTCC CCTCC

55thth SSCC SSCC

ParticipantsParticipants TalksTalks PostersPosters20062006

Fifth Southern School on Fifth Southern School on Computational ChemistryComputational Chemistry

9292 2323 8585

2006200613th Conference on Current 13th Conference on Current

Trends in Computational Trends in Computational ChemistryChemistry

207207 1414 157157

20062006CCMSI Summer InstituteCCMSI Summer Institute 1414 1414

Modelling and Design of Modelling and Design of Molecular MaterialsMolecular Materials Workshop Workshop

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

Co-Organized by:Co-Organized by:

Computational Center for Molecular Structure and Interactions (CCMSI)Computational Center for Molecular Structure and Interactions (CCMSI)Jackson State University (JSU), Jackson, MS, USA Jackson State University (JSU), Jackson, MS, USA

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

Pictures from PolandPictures from Poland

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

Jason Ford GreenJason Ford GreenTiffani HolmesTiffani HolmesTeri RobinsonTeri Robinson

Reeshemah AllenReeshemah AllenIlza SaezIlza Saez

Mary WilliamsMary Williams

Jackson State UniversityJackson State UniversityJackson, MississippiJackson, Mississippi

Yevgeniy PodolyanYevgeniy Podolyan, , 20022002Research Associate, Research Associate, JSU;JSU;MS in Computer ScienceMS in Computer Science, , JSU, 2003JSU, 2003

Glake HillGlake Hill, 2003, 2003Assistant Professor, Assistant Professor, JSUJSU

Gareth FordeGareth Forde, 2003, 2003Post-doc. Post-doc. University of University of MinnesotaMinnesota,, Medical School, Medical School, MNMN

National and International RecognitionsNational and International Recognitions

Teri Robinson:Teri Robinson: Excellent Poster Presentation,Excellent Poster Presentation, Modelling and Design of Molecular Modelling and Design of Molecular Materials Workshop, Poland.Materials Workshop, Poland.Teri Robinson:Teri Robinson: Alonzo Crim Student Award for Excellence in Mathematics and/or Alonzo Crim Student Award for Excellence in Mathematics and/or Science, Washington, D.C.Science, Washington, D.C.Teri Robinson: Teri Robinson: Selected for the 54rd meeting of Nobel Laureates in Lindau, Germany, Selected for the 54rd meeting of Nobel Laureates in Lindau, Germany, 2004.2004. Jason Ford-Green: Jason Ford-Green: Best poster award at 13th Conference on Current Trends in Best poster award at 13th Conference on Current Trends in Computational Chemistry.Computational Chemistry.Courtney Watts: Courtney Watts: 22ndnd best poster award at 13th Conference on Current Trends in best poster award at 13th Conference on Current Trends in Computational Chemistry.Computational Chemistry.Glake Hill: Glake Hill: Selected for the 52rd meeting of Nobel Laureates in Lindau, Germany, Selected for the 52rd meeting of Nobel Laureates in Lindau, Germany, 20022002.. Teri Robinson: Teri Robinson: Best poster award at 12th Conference on Current Trends in Best poster award at 12th Conference on Current Trends in Computational ChemistryComputational Chemistry.. Jaroslaw Szymczak: Jaroslaw Szymczak: 22ndnd best poster award at 12th Conference on Current Trends in best poster award at 12th Conference on Current Trends in Computational ChemistryComputational Chemistry..Reeshemah Allen: Reeshemah Allen: AGEM Conference. 2rd Place Graduate Student Oral Presentation AGEM Conference. 2rd Place Graduate Student Oral Presentation Award.Award.Teri Robinson: Teri Robinson: AGEM Conference. 3rd Place Graduate Student Oral Presentation AGEM Conference. 3rd Place Graduate Student Oral Presentation Award.Award.Tomekia Simeon: Tomekia Simeon: LSAMP Fellow.LSAMP Fellow.Tomekia Simeon: Tomekia Simeon: Selected for Summer Fellowship at NRL with Dr. J. Karle (1985 Selected for Summer Fellowship at NRL with Dr. J. Karle (1985 Nobel Laureate)Nobel Laureate)Tomekia Simeon: Selected for the 55Tomekia Simeon: Selected for the 55thth meeting of Nobel Laureates in Lindau, Germany, meeting of Nobel Laureates in Lindau, Germany, 20062006

Dr. Glake Hill: Dr. Glake Hill: Presidential Post-Presidential Post-Doctoral Fellowship at University of Doctoral Fellowship at University of California at BerkleyCalifornia at BerkleyDr. Gareth Ford: Dr. Gareth Ford: Post-Doctoral Post-Doctoral Fellowship at Mt. Sinai Medical Fellowship at Mt. Sinai Medical School, NYSchool, NY

Meeting of Nobel Laureates with StudentsMeeting of Nobel Laureates with Students

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

T. Robinson with Dr. W. Kohn.T. Robinson with Dr. W. Kohn.

Publications by Students (2003-2004)Publications by Students (2003-2004)

Recent Ph. D. Graduates:Recent Ph. D. Graduates:

Postdoctoral Fellowships:Postdoctoral Fellowships:

0

25

50

75

Presentations Publications Awards

Judge BrownJudge Brown, 2004, 2004

Dalephine DavisDalephine Davis, 2004, 2004

Dr. H. Dr. H. HauptmanHauptman

Dr. J. A. Pople Dr. J. A. Pople

5252nd nd and 54and 54thth Meetings of Meetings of

Nobel LaureatesNobel LaureatesLindau, GermanyLindau, Germany

2002 & 20042002 & 2004

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