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Visit the Center for Applied
Computation Sciences Web Page |
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Jerzy Leszczynski, PhD
Professor of Chemistry and President’s Distinguished
Fellow
Center Director
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Center Abstract |
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The Center for Applied
Computational Sciences involves CEST faculty
members who apply high performance
computational methods to their research
activities. This includes researchers from
the JSU Departments of Chemistry, Physics,
Biology and Engineering. The Center
maintains the status of a research hub in
high performance computational studies for
the HBCU community and for colleges in the
metropolitan Jackson area and the
surrounding region. It also provides core
research activities for the Mississippi NSF
EPSCoR Computational Chemistry research
group. The Center stimulates the interest of
undergraduate students in pursuing graduate
education in the field of science. Among the
Center activities is organization of
international meetings (two per year) and
eight weeks long Summer Institute. Research
collaboration and training of undergraduate
students has been originated for Tougaloo
College, an HBCU institution in Jackson, and
for Universidad Metropolitana (UMET/NSF MIE
Center) in San Juan. The faculty members
involved in the 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 nano
systems to large biomolecules. A number of
programs focusing on the application of high
performance computational techniques to
problems of importance for chemistry,
physics, molecular biology, and technology
are carried out at the Center. These
programs target the prediction of such
phenomena as properties of new carbon and
silicon clusters, ultrafast carrier dynamics
in metal nanoparticles, the development and
application of advanced coupled-cluster
methods, studies of cyclodextrin complexes,
conformational studies of anhydrides,
thioanhydrides, and several cyclic systems
using combined NMR/computational
methodologies, and predictions concerning
the structures and reactivity of DNA
building blocks. In addition also properties
of new materials, toxicity of nanospecies
and biological activities of compounds that
could be of interest in a drug development
are also studied. The faculty members are
involve in different professional activities
that include editing of books (Challenges
and Advances in Computational Chemistry and
Physics – Springer), journals (Structural
Chemistry – Springer) and special issues of
the journals (International Journal of
Quantum Chemistry – Wiley). |
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Funding Sources |
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Total Funding Amount for FY 07-08: |
$6,499,966 |
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Projected Funding Amount for FY 08-09: |
$1,002,000 |
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Current Funding |
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Agency Name |
Title of Project/Award |
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Amount |
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NSF |
CMMI-0730186 -
EXP-LA: Collaborative Research:
Exploiting Geometry and Chemistry at
the Nanoscale to Selectively
Preconcentrate Explosive Molecules |
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$266,666 |
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Dept.of the Army |
W911QX-07-C-0100 -
Understanding the Nature of Nano-Contacts
and Understanding the Energetic
Behavior of Explosive Nano-Porous
Silicon |
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$60,000 |
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ONR |
08PRO2615-00/N00014-08-1-0324 -
Computational Studies on the
Influence of Stone-Wales and Alkali
Metal Ions in Carbon Nanotube-Based
Sensors. |
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$200,000 |
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Dept. of the Army |
W9912HZ-06-C-0061 -
Solubility and Octanol-Water
Partition Coefficients for Military
Compounds |
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$186,000 |
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NSF, GIT |
Prime Award #
CHE-0739189; Sub award # R8698-G
Origins of Chemical Inventory and
Early Metabolism Project |
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$121,530 |
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NSF
Rise |
HRD:073464 -
Development of Collaborative
Multidisciplinary
Experimental-Computational Approach
for Design, Synthesis and
Characterization of Novel Compounds
with Potential Biological Activities |
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$1,005,633 |
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NSF-CREST |
HRD-0318519 - Computational Center
for Molecular Structure &
Interactions |
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$4,500,000 |
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Georgia State
University |
DUE-034118/ETL48-36 -
CWCS Workshop-Modeling Biomolecules |
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$16,232 |
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DoD
thru Army RDC Vicksburg |
W912HZ-04-2-0002 -
Chemical Materials Computational
Modeling |
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$143,599 |
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Faculty/Postdoctoral Fellows |
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Michalkova, Andrea |
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Pathak, Biswarup |
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Rasulev, Bakhtiyor |
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Quantitative structure-activity relationship (QSAR),
quantum-chemical studies of organic compounds,
computational nanochemistry,
computationalnanotoxicity |
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Shukla, Manoj |
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Computational Chemical Physics, Nanomaterials,
Nanotechnology, Photophysics of DNA and
Nanotoxicology |
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Majumdar, Devashis |
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Bonifassi, Pierre |
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Quantum chemistry calculation concerning
hyperpolarizabilities and spectroscopy of
porphyrines and cluster structures |
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Wang, Jing |
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Tandabany, Dinadayalane |
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Structures and reactivities of single-walled
carbon nanotubes;Weak non-covalent interactions |
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Publications |
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Theoretical calculations: Can Gibbs free energy for
intermolecular complexes be predicted efficiently
and accurately?, O. Isayev, L. Gorb, J. Leszczynski,
J. Comput. Chem. 2007, 28, 1598.
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Electronic Structure and Bonding of {Fe(PhNO2)}6
Complexes: A Density Functional Theory Study, O.
Isayev, L. Gorb, I. Zilberberg, J. Leszczynski, J.
Phys. Chem. A 2007, 111, 3571.
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Findings on the Electron-Attachment-Induced Abasic
Site in a DNA Double Helix, J. Gu, J. Wang, J. Rak,
J. Leszczynski, Ang. Chem. 2007, 119, 3549.
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Predicting water solubility and octanol water
partition coefficient for carbon nanotubes based on
the chiral vector, A. A. Toropov, D. Leszczynska,
Jerzy Leszsynski, Comp. Biol. Chem. 2007, 31, 127
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Stone–Wales Defects with Two Different Orientations
in (5, 5) Single-Walled Carbon Nanotubes: A
Theoretical Study, T.C. Dinadayalane, Jerzy
Leszczynski, Chem. Phys. Lett. 2007, 434, 86
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The performance of the new 6-31G## basis set:
Molecular structures and vibrational frequencies of
transition metal carbonyls, V. I. Bolshakov, V.V.
Rossikhin, E. O. Voronkov, S. I. Okovytyy, J.
Leszczynski, J. Comput. Chem. 2007, 28, 778.
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The performance of the new 6-31G## basis set:
Molecular structures and vibrational frequencies of
transition metal carbonyls, V. I. Bolshakov, V.V.
Rossikhin, E. O. Voronkov, S. I. Okovytyy, J.
Leszczynski, J. Comput. Chem. 2007, 28, 778.
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Solvation of H3O+ by Phenol: Hydrogen Bonding vs
Complexation, R. Parthasarathi, V. Subramanian, N.
Sathyamurthy, J. Leszczynski, J. Phys. Chem. A 2007,
111, 2.
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Light-Induced Cytotoxicity of 16 Polycyclic Aromatic
Hydrocarbons on the US EPA Priority Pollutant List
in Human Skin HaCaT Keratinocytes: Relationship
between Phototoxicity and Excited State Properties,
S. Wang, Y. Sheng, M. Feng, J. Leszczynski, L. Wang,
H. Tachikawa, and H. Yu, Environ. Toxicol. 2007, 22,
318.
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Theoretical study of adsorption of tabun on calcium
oxide clusters, A. Michalkova, Y. Paukku, D.
Majumdar, J. Leszczynski, Chem. Phys. Lett. 2007,
438, 72.
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On the cooperativity of the interaction-induced (hyper)polarizabilities
of the selected hydrogen-bonded trimers, B. Skwara,
W. Bartkowiak, A. Zawada, R. W. Gora, J. Leszczynski,
Chem. Phys. Lett. 2007, 436, 116.
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Kinetics of the formation reactions of trichloro-
and tribromomethyl hypohalites and alcohols in the
gas-phase: Theoretical study, K.Brudnik, J.T.
Jodkowski, A. Nowek, J. Leszczynski, Chem. Phys.
Lett. 2007, 435, 194.
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Aromaticity-Controlled Tautomerism and
Resonance-Assisted Hydrogen Bonding in Heterocyclic
Enaminone-Iminoenol Systems, R. I.Zubatyuk, Y. M.
Volovenko, O. V. Shishkin, L. Gorb, J. Leszczynski,
J. Org. Chem. 2007, 72, 725.
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Heterocyclic Analogues of Cyclohexene: Theoretical
Studies of the Molecular Structures and
Ring-Inversion Processes, S. V. Shishkina, O. V.
Shishkin, S. M. Desenko, J. Leszczynski, J. Phys.
Chem. A 2007, 111, 2386.
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Are Isolated Nucleic Acid Bases Really Planar? A
Car-Parrinello Molecular Dynamics Study, O. Isayev,
A. Furmanchuk, O. V. Shishkin, L. Gorb, J.
Leszczynski, J. Phys. Chem. B 2007, 111, 3476
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Oxime-Induced Reactivation of Sarin-Inhibited AChE:
A Theoretical Mechanisms Study, J. Wang, J. Gu, J.
Leszczynski, M. Feliks, W. A. Sokalski, J. Phys.
Chem. B 2007, 111, 2404
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“A Quest for Efficient Methods of Decomposition of
Organophosphorous Compounds: Modeling Adsorption and
Decomposition Processes, ” A. Michalkova, L. Gorb
and J. Leszczynski, Molecular Materials with
Specific Interactions 2007, 4, 565-592.
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Presentations |
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- “Interaction of
Aspartic Acid with the Keto Form of the DNA Base
Guanine by ab initio Calculations” (with P. C.
Thompson, W. Kolodziejczyk, B. Crews, G. A. Hill, M.
S. de Vries) 7th Sothern School on Computational
Chemistry and Materials Science, Jackson, MS, April
6-7, 2007.
- “Electronic Excited
State Structures and Properties of Hydrated Guanine:
A Theoretical Study” (with M.K. Shukla) 7th Sothern
School on Computational Chemistry and Materials
Science, Jackson, MS, April 6-7, 2007.
- “Ab Initio Studies
on Boron/Carbon Microclusters – The Building Blocks
for Boron Doped Carbon Nanotubes” (with J. Saloni,
S. Roszak, G. Hill) 7th Sothern School on
Computational Chemistry and Materials Science,
Jackson, MS, April 6-7, 2007.
- “Characterization
and Implications for the Stabilization of
Clay-Nucleic Acid Complexes in the Presence of
Alkali Cations” (with T. L. Robinson, A. Michalkova,
L. Gorb) 7th Sothern School on Computational
Chemistry and Materials Science, Jackson, MS, April
6-7, 2007.
- “Effect of
Substituent on the Reactivity of Epoxyendic Imides
in the Alkaline Hydrolysis. A Computational Study”
(with T.Petrova, S.Okovytyy, I. Tarabara, L. Gorb)
7th Sothern School on Computational Chemistry and
Materials Science, Jackson, MS, April 6-7, 2007.
- “Theoretical study
of the adsorption of Trimethyl Phosphate on calcium
oxide” (with Y. Paukku, A. Michalkova,) 7th Sothern
School on Computational Chemistry and Materials
Science, Jackson, MS, April 6-7, 2007.
- “Theoretical study
of the adsorption of Trimethyl Phosphate on calcium
oxide” (with Y. Paukku, A. Michalkova,) 7th Sothern
School on Computational Chemistry and Materials
Science, Jackson, MS, April 6-7, 2007.
- “DFT Investigation
of the Structure and Conformational Properties of
Substituted 1,5-Benzodiazepinones-2 and Their Thio-Analogs”
(with S. I. Okovytyy,L. K. Svjatenko, A. A. Gaponov,
L. I. Kasyan, I. N. Tarabara) 7th Sothern School on
Computational Chemistry and Materials Science,
Jackson, MS, April 6-7, 2007.
- “The
Quantum-Chemical Investigation of
Methylsulphochloride Aminolysis by Methylamine”
(with S.I.Okovytyy, A.V.Tokar, G.V.Gryn’ova,
L.I.Kasyan) 7th Sothern School on Computational
Chemistry and Materials Science, Jackson, MS, April
6-7, 2007..
- “Performance of the
6-31G## basis set for DFT calculations of 13C and
17O NMR shielding of transition metal carbonyls”
(with S. I. Okovytyy, V. I. Bolshakov, V. V.
Rossikhin, E. O. Voronkov) 7th Sothern School on
Computational Chemistry and Materials Science,
Jackson, MS, April 6-7, 2007.
- “QSAR Analysis and
Virtual Screening of Nitroaromatics Toxicity in
vivo” (with E.N. Muratov, V.E. Kuz’min, A.G.
Artemenko,L.G. Gorb, M. Qasim) 7th Sothern School on
Computational Chemistry and Materials Science,
Jackson, MS, April 6-7, 2007.
- “Theoretical
conformational studies on the low-energy conformers
of the nerve agents DFP and VX” (with D. Majumdar,
W. Kolodziejczyk, S. Roszak) 7th Sothern School on
Computational Chemistry and Materials Science,
Jackson, MS, April 6-7, 2007.
- “Kinetic Simulation
of Guanine Desorption in Gas-Phase Experiments”
(with D. Kosenkov, L. Gorb) 7th Sothern School on
Computational Chemistry and Materials Science,
Jackson, MS, April 6-7, 2007.
- “Quantum–Chemical
Predictions of Physical and Chemical Properties of
TNT and Related Species” (with Y. Kholod,L. Gorb, M.
Qasim) 7th Sothern School on Computational Chemistry
and Materials Science, Jackson, MS, April 6-7, 2007.
- “Electronic
Structure and Bonding of {Fe(PhNO2)}6 complexes: A
Density Functional Theory Study” (with O. Isayev, L.
Gorb, I. Zilberberg) 7th Sothern School on
Computational Chemistry and Materials Science,
Jackson, MS, April 6-7, 2007.
- “Density functional
theory study on the effect of sequential ring
annelation to benzene on cation-π interaction” (with
A. Hassan, T. C. Dinadayalane) 7th Sothern School on
Computational Chemistry and Materials Science,
Jackson, MS, April 6-7, 2007.
- “Theoretical Study
of Prototropic Tautomerism in Heteroaromatic
Compounds. 2(1H)-pyridinone as a model systhem.”
(with A. Furmanchuk, L. Gorb) 7th Sothern School on
Computational Chemistry and Materials Science,
Jackson, MS, April 6-7, 2007.
- “Chemisorption of
One and Two Hydrogen Atoms on the Sidewalls of
Armchair Single-Walled Carbon Nanotubes ” (with T.
C. Dinadayalane, A. Kaczmarek, J. Łukaszewicz) 7th
Sothern School on Computational Chemistry and
Materials Science, Jackson, MS, April 6-7, 2007.
- “The Influence of
Microhydration on the Ionization Potentials of
Adenine: Comparisons of Theoretical Calculations
with Experimental Values” (with D. M. Close, C. E.
Crespo-Hernández, L. Gorb) 7th Sothern School on
Computational Chemistry and Materials Science,
Jackson, MS, April 6-7, 2007.
- “Effect of Central
Metal Ions on First Hyperpolarizability of
Unsymmetrical Metal Porphyrins” (with P. Bonifassi,
P. C. Ray) 7th Southern School on Computational
Chemistry and Materials Science, Jackson, MS, April
6-7, 2007.
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Contact Information |
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Dr.
Jerzy Leszczynski |
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Center for Applied Computational Sciences |
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Old
Faculty Apartments # 13 & 14 & John A. Peoples Room
Lab 501 |
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Jackson State University |
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1400
J. R. Lynch Street |
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Jackson, MS 39217 |
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Phone: 601.979.3723 Fax:
601.979.6865 |
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jerzy@ccmsi.us |
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Web
Link:
www.ccmsi.us |
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