Transcript NSF-CREST Presentation - SDC Home

Computational Center for Molecular
Structure and Interactions
Mississippi
State
University
University
of
Mississippi
University
of Southern
Mississippi
Jackson
State
University
N/A
1993
Faculty Member
22
13
19
Publications
107
44
50
Publications/Mem
ber
1995
4,86
3,38
2,63
Faculty Member
25
15
20
14
Publications
93
49
74
58
Publications/Mem
ber
3,72
3,27
3,70
4,14
Faculty Member
24
15
19
12
Publications
94
44
79
74
Publications/Mem
ber
1999
3,92
2,93
4,16
6,17
Faculty Member
17
14
19
16
Publications
78
48
78
127
Publications/Mem
ber
4,59
3,43
4,11
7,94
Faculty Member
15
16
18
16
Publications
66
63
48
135
1997
2001
Computational Center for Molecular Structure and Interactions
Jackson State University
Investigators
People
Faculty:
Post-Doctoral Associates:
Visiting Scientists (per year):
Graduate Students:
Undergraduate Students:
8
9
20
14
6
CCMSI Publications
Papers
Chapters
70
60
50
40
30
20
10
0
1995
1996
1997
1998
1999
2000
Year
2001
2002
2003
2004
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.
Jerzy Leszczynski
Jackson State University
Department of Chemistry
Glake Hill, Jr.
Jackson State University
Department of Chemistry
Ming-Ju Huang
Jackson State University
Department of Chemistry
Eric A. Noe
Jackson State University
Department of Chemistry
John Watts
Jackson State University
Department of Chemistry
Frank Hagelberg
Jackson State University
Department of Physics
Tigran Shahbazyan
Jackson State University
Department of Physics
William Lester, Jr.
University of California,
Berkeley
Department of Chemistry
CCMSI Members
Accomplishments for 2006-2007
Book Edited
2
Special Journal Issues Edited
3
Organized Conferences
3
Book Chapters
2
Research Papers
85
Invited Talks
17
Conference Presentations
106
Citations
Over 800
Graduations
3 Ph.D + 6 M.S. students
Current Number of Graduate
(Undergraduate) Students
Total Number (Amount) of
Grants
18 (5)
22 ($1.9M)
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
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.
Walter
Hollis, ,
Dr.
Donald
E.Bordogna
Thompson
Dr.Dr.
Joseph
Division
of
Human
Deputy
Under
Secretary
Deputy Director
, NSF
ResourceofDevelopment,
the Army 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.
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.
nd
2 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.
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”
13th CCTCC
5th SSCC
Participants
Talks
Posters
2006
Fifth Southern School on
Computational Chemistry
92
23
85
2006
13th Conference on Current
Trends in Computational
Chemistry
207
14
157
2006
CCMSI Summer Institute
14
14
Modelling and Design of
Molecular Materials Workshop
(Wroclaw, Poland, September 16-20, 2004)
Co-Organized by:
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.
Computational Center for Molecular Structure and Interactions (CCMSI)
Jackson State University (JSU), Jackson, MS, USA
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, Mississippi
Meeting of Nobel Laureates with Students
Recent Ph. D. Graduates:
T. Robinson with Dr. W. Kohn.
Publications by Students (2003-2004)
Dr. J. A. Pople
75
Glake Hill, 2003
Assistant Professor, JSU
50
Gareth Forde, 2003
Post-doc. University of
Minnesota, Medical School, MN
25
Dr. H. Hauptman
Dr. G. Hill, Jr with Dr. J. Karle.
0
Yevgeniy Podolyan, 2002
Research Associate, JSU;
MS in Computer Science, JSU,
2003
Presentations
Publications
Awards
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 (1985 Nobel Laureate)
Tomekia Simeon: Selected for the 55th meeting of Nobel Laureates in Lindau, Germany, 2006
Judge Brown, 2004
Dalephine Davis, 2004
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
52nd and 54th
Meetings of Nobel
Laureates
Lindau, Germany
2002 & 2004
END