James
C. Ianni, MSc., Ph.D.
Lansdowne, Pa 19050
Seeking
a challenging scientific research/software/algorithm and/or computational
chemistry/modeling position.
2002-2006 University of Pennsylvania, Post-Doc
1998 Drexel University, Ph.D., Computational Chemistry, November
1998, GPA 3.7.
1993 Drexel
University, Master of Science in Chemistry
1992
Cheyney
State University, BA in Chemistry, Minor: Computer Science, GPA 3.8
1988 West
Catholic High School for Boys, Phila., Pa.
1992 Drexel University’s scholarship
for graduate studies in Chemistry
1996 Drexel University’s Certificate of College Teaching
Cheyney State University
1988-1992
Dean’s List every semester
1992
American Chemical Society Chemistry Award
1992
American Institute of Chemists Chemistry Award
2002 Oct.-2006 Successfully
finished several projects in the past three and a half years resulting in about
eight-nine excellent papers. Several are listed below in the Chemistry
Publications Section. Essentially I
have written ab initio/DFT 3D-QSAR
code (GQSAR) that can out-predict
the $30,000 3D-QSAR Sybyl CoMFA software from Tripos (see attached future JACS
paper). Although the software is primarily implemented to predict accurate
enantiomer excess of unknown sophisticated organometallic
compounds containing iridium, zinc and lithium, the software can accurately
predict IC50's for the famous Cramer 30-steroid
CGB set as well as IC50's for endothelin
antagonists and serotonin antagonists (see attached QMQSAR paper). This is
really no surprise since both GQSAR/QMQSAR are based upon fundamental quantum
mechanics and not simple parameterized mechanic force fields as utilized in Tripos's
Sybyl software. Performed docking of calphoston-derivatives into the Protein
Kinase C Delta CYS2 Domain using Autodock3
and the CHARMM27 lipid parameter file as provided in VMD. I have also performed
other computational chemistry support duties and assisted the other chemists in
our lab.
2002 Sept. Significantly expanded and enhanced data
acquisition software (in Labview) for the new Quartz Crystal Microbalance/Heat
Conduction Calorimetry from Masscal Inc. (www.masscal.com) at Drexel
University/Dr. Smith (President of Masscal Inc.).
2001-2002 Aug. Designer/programmer
of Kintecus and Atropos. An advanced but simple to use chemical kinetics/simulation compiler and
true chemical equilibrium finder written in Fortran77/95 to run on various UNIX
and Windows platforms with the graphics interface in Excel/Visual Basic. See www.kintecus.com . The program also has
been designed on Silicon Graphics Origin 2000 Cluster systems, IBM SP2 clusters
(under AIX 4.2), Cray C916/YMP/J916 supercomputer systems and Sun workstations
located at the Wright Patterson Air Force Base, DOD High Performance Computing
Center Naval Oceanographic Office and CEWES HPC Major Shared Resource Center.
An extensive list of professors, industrial entities (DOW, Degussa, EDF, Nova Research, JAERI, etc) and even HPC
supercomputing sites such as the United State’s ARMY Main Research Lab and Air
Force bases are using Kintecus. Please see the Testimonials page at www.kintecus.com. Systems as large as 125,000+ chemical reactions that
simulate sulfate aerosol growth can easily be accomplished.
1999-2000 Contractor
(under TekSystems) at Verizon (formerly Bell Atlantic/GTE) in support of Legato
Enterprise Networker. Implementing,
testing and reverse engineering Legato products. Custom software packages
(mainly Korn Shell scripts) were designed for easy deployment throughout
Verizon’s colossal heterogeneous environment composed of Sun
Enterprise-10000/3500 systems, HP/UX and IBM Risc/6000 AIX boxes with Oracle and
Sybase databases installed. This custom packaging allows Verizon’s Software
Deployment center to easily install Enterprise wide backup solutions without
any knowledge of Legato’s software product portfolio and/or Verizon’s backup
infrastructure operations.
1998-1999
Contractor (under TekSystems) at Verizon (formerly Bell Atlantic/GTE) in Enterprise-wide support of Sybase,
ksh/sh/AWK script programming, system administration, Motif menus, System 5
packages and many other Unix duties.
Solely responsible for programming, implementing, testing and packaging
three major projects at Verizon’s SSNS division on over 150 Sun
3500’s/Sun1000’s/Sun Enterprises. Hundreds of production ksh/sh/SQL scripts
were written and modified for their SSNS division that performed everything
from simple “house-cleaning” to updates of Verizon’s huge Sybase databases for
customer information, government regulated CLEC information to software/machine
monitoring.
1994-1998 Theoretical
research in atmospheric ultrafine particle formation, role of sulfur trioxide,
sulfuric acid and ammonium bisulfate in aerosol formation. Using custom
programmed simulation tools and commercial (Gaussian94/98, MATLAB, Chem3D,
GAMMES and many others) on beyond state-of-the-art supercomputing systems at Wright
Patterson Air Force Base, DOD High Performance Computing Center Naval
Oceanographic Office and CEWES HPC Major Shared Resource Center. Some of the
supercomputing systems/clusters involved 1,024 Silicon Graphics Origin 2000
Cluster machines, 1,024 IBM SP2 cluster nodes under AIX and LINDA for the
parallel scheduler and various Cray systems such Cray C916/16 Vector CPU
system, Cray Y-MP and Cray J916.
1995-1998 Administrator
and Installationer of two IBM Risc/6000 systems (34H and 320) running AIX 4.2
and a Sun Sparcstation 4 running Solaris 2.6 at Drexel University. Duties
involve user account creation, simple shell “house-keeping” scripts, software
installation, basic network configuration. Also hardware installation such as
hard drives, tapes, memory and system cards.
1996 Measured
various atmospheric sulfur compounds at Christmas Island using ILS/GC/APIMS with Drs. Bandy and Thornton (Drexel University).
1992-1997 Taught
various courses from General Chemistry
Recitation to Physical Chemistry
Labs to Engineering Labs to Chemical
Instrumentation and many others. Once had almost 200 students directly
reporting to me. This also gave me the opportunity to learn, maintain and
operate many analytical instruments such as: FTIR, Fluorescence, GC, AA, HPLC, UV/VIS, Diffuse Reflectance FT-IR,
MALDI/TOF, ILS-APIMS.
1988-1992 Tutor
at Cheyney University. Tutored
students in subject areas of General Chemistry, Calculus, Physics, Computer
Sciences and other related courses.
1989-1993 Designer and programmer of Phantasmos, a full-featured morphing
WIMP program (with a morphing morphing algorithm) that has built in structured
drawing/bitmap tools.
Summer
1992 Worked with Dr.
Smith at Drexel University in using various spectrochemical and chemometric
methods for the analysis of fullerenes.
Summer
1991 Designed molecular
modeling software for the Monte Carlo study of molecular dynamics of star
polymers with Prof. Dr. Kovac at the University of Tennessee.
1991 Worked with IDG’s (publishers of PC
World) AmigaWorld in programming and developing WaveSyn. A WIMP program for advanced sound synthesis and instrument
creation.
1984-1991
Worked
with Softdisk Inc. in programming and developing several published Commodore 64
programs in Softdisk’s Loadstar.
2005 KINTECUS V3.82, Chemical & Engineering News,
83(34), August 22, 2005, pg 41.
2006 Ianni,
J.; Phuan, P.-W.; Annamalai, V.; Panda, M.; Kozlowski, M. C.; “Development, Application, and Predictive
Use in Asymmetric Aldehyde Alkylation of Quantum Mechanical Field Models that
Correlate Catalyst Enantioselectivity to Structure”, Angew Chem. Int. Ed, in
press.
2006 Huang, J.; Ianni, J. C.;
Antoline, J. E.; Hsung, R. P.*; Kozlowski, C. M., "A De Novo Class of Chiral Amino Alcohols for Catalytic
Asymmetric Additions to Aldehydes." Org.
Lett., 8(8); 1565-1568
2006, Ianni, J.C., Kozlowski, M.C. , Pfaltz ,A., “Utilization of ab initio/DFT Electrostatic Potential Fields for Accurate Predictions of Iridium Catalyzed Enantioselective Hydrogenation:A Double Blind Study", Science, in prep.
2006 Ianni, J.; Annamalai, V.; Vitullo, J. , M.; Kozlowski,
M. C.;”Prediction of Asymmetric Aldehyde Alkylation Rates with Quantum
Mechanical Field Models”, J. Am. Chem.
Soc., in prep
2005 Dixon, S.; Merz Jr., K. M.; Lauri, G.; Ianni, J.C., "QMQSAR:
Utilization of a
Semi-Empirical Probe Potential in a Field-Based
QSAR Method", J.
Comp. Chem. , 26(1), pg 23-34.
2004 Puay-Wah Phuan, James Ianni, Marisa C. Kozlowski, "Is the A-ring of sparteine
essential for high enantioselectivity in the asymmetric lithiation-substitution
of Boc-pyrrolidine?", J. Am. Chem.
Soc. , 126(47), pg
15473-15479.
2006,
Ianni, J.C., Kozlowski, M.C. " DFT / ab initio Electostatic Potential Fields for Accurate
Property Predictions and Chemical System Interpretation", J. Am. Chem. Soc., in prep.
2004 Ianni, James; Annamalai,
Venkatachalam; Phuan, Puay Wah; Panda, Manoranjan; Kozlowski, Marisa C., "Semi-empirical quantitative structure
selectivity relationships: Accurate and precise enantiomeric excess predictions
for chiral catalysts.", Abstracts of Papers, 228th ACS National Meeting,
Philadelphia, PA, United States, August 22-26, 2004.
2004 .Ianni,
James; Kozlowski, Marisa ,
"GQSAR: A new ab intio/DFT 3-D-QSAR program. Abstracts of Papers, 228th ACS National Meeting, Philadelphia,
PA, United States, August 22-26, 2004.
2004 Dixon,
Steve; Merz, Kenneth M.; Lauri, Giorgio; Ianni,
James; Kozlowski, Marisa C, "QMQSAR: A semi-empirical (PM3)
field-based QSAR program. "
Schrodinger, New York, NY, USA. Abstracts of Papers, 228th ACS National
Meeting, Philadelphia, PA, United States, August 22-26, 2004
2004
Annamalai, Venkatachalam; Ianni, James;
Phuan, Puay Wah; Kozlowski, Marisa C., "Design and synthesis of new
beta-aminoalcohol catalysts for the addition of Et2Zn to aldehydes via a
quantitative structure selectivity relationship (QSSR) protocol" Abstracts of Papers, 228th ACS
National Meeting, Philadelphia, PA, United States, August 22-26, 2004.
2004
Kozlowski, Marisa C.; Ianni,
James; Phuan, Puay-Wah; Annamalai, Venkatachalam; Panda, Manoranjan. "QSSR analyses correlating catalyst or
substrate structure to reactivity and selectivity: Rapid computational methods
for designing and optimizing catalysts."
Abstracts of Papers, 227th ACS
National Meeting, Anaheim, CA, United States, March 28-April 1.
2004, Kozlowski, Marisa C.; Ianni, James; Phuan, Puay-Wah; Annamalai, Venkatachalam; Panda,
Manoranjan. "QSSR analyses
correlating catalyst or substrate structure to reactivity and selectivity: Rapid
computational methods for designing and optimizing catalysts." Abstracts of Papers, 227th ACS National Meeting, Anaheim, CA,
United States, March 28-April 1.
2003 J.C.
Ianni, " A Comparison of the Bader-Deuflhard and the Cash-Karp
Runge-Kutta Integrators for the GRI-MECH 3.0 Model Based on the Chemical
Kinetics Code Kintecus", pg.1368-1372, Computational Fluid and Solid Mechanics 2003, K.J. Bathe editor,
Elsevier Science Ltd., Oxford, UK., 2003.
2000, J.C.
Ianni, A.R. Bandy, “A Theoretical Study of the Hydrates of (H2SO4)2
and its Implications for the Formation of New Atmospheric Particles ”, J. Molec. Struct(THEOCHEM), 497, pg.
19-37
1999, J.C.
Ianni, A.R. Bandy, “A Density Functional Theory Study of the Hydrates of NH3·H2SO4
and the Implications for Rapid Atmospheric Aerosol Formation”, J. Phys. Chem A, A 103, pg. 2801-2811
1998,
A. R. Bandy and J. C. Ianni . “Study
of the Hydrates of H2SO4 Using Density Functional Theory.” J. Phys. Chem. A. 102(32): 6533-6539.
1997,
Bandy, A. R., D. C. Thornton, A.I. Popov, J.C.
Ianni . Rapid Nucleation of Atmospheric Particles. AAAR '97 Sixteenth Annual Conference,
Denver, Colorado.
1996, A.R. Bandy, D.C. Thornton, B.W. Blomquist, S. Chen,
T.P. Wade, J.C. Ianni, G.M. Mitchell and W. Nadler,”Chemistry of dimethyl sulfide
in the equatorial Pacific atmosphere”, Geophys.
Res. Let., 23(7), pg. 741-744.
2004 Ianni, James; Annamalai,
Venkatachalam; Phuan, Puay Wah; Panda, Manoranjan; Kozlowski, Marisa C., "Semi-empirical quantitative
structure selectivity relationships: Accurate and precise enantiomeric excess
predictions for chiral catalysts.", Abstracts of Papers, 228th ACS
National Meeting, Philadelphia, PA, United States, August 22-26, 2004.
2004 .Ianni, James; Kozlowski, Marisa , "GQSAR: A new ab intio/DFT 3-D-QSAR
program. Abstracts of Papers, 228th ACS
National Meeting, Philadelphia, PA, United States, August 22-26, 2004.
2003 (direct invitation by Prof. Dr. A.C. Benim, Director), J.C. Ianni, M.I.T., " A Comparison of the Bader-Deuflhard and the Cash-Karp Runge-Kutta Integrators for the GRI-MECH 3.0 Model Based on the Chemical Kinetics Code Kintecus", Second M.I.T. Conference on Computational Fluid and Solid Mechanics, Cambridge, Massachusetts
2001, Ianni, J.C., FMC Corporation, "What's the Deal with Kinetics?", Princeton, New Jersey
1997, Bandy, A. R., J. C. Ianni, D.C. Thornton. “Nucleation of New Atmospheric Particles and Their Evolution:A Kinetic Approach”. NASA/PEM-TROPICS DATA WORKSHOP, Hampton,Virginia.
1997, Bandy, A. R., D. C. Thornton, A.I. Popov, J.C. Ianni . Rapid Nucleation of Atmospheric Particles. AAAR '97 Sixteenth Annual Conference, Denver, Colorado.
1996, A.R. Bandy, D.C. Thornton, A. Popov, J. Ianni, AGU SPRING MEETING, May
20-24, "A Kinetic Model for the
Rapid Formation of Particles in the 0.09 to 3 nm Range", Baltimore,
Maryland, http://www.agu.org/meetings/sm96a.html
1996, J.C. Ianni,
“Kintecus”, 10th Nordic Symposium on Computer Simulation, Talin, Estonia, http://www2.edu.ee/~alinn/regist.html
Reviewed a number of articles for the Journal of Physical
Chemistry A & B, Journal of the American Chemical Society and the Central
European Journal of Chemistry.
17+ years of FORTRAN
2003-2006 Designed ab initio/DFT QSAR software for prediction of
ee%'s of various asymmetric catalysts and various antagonists.
1994-2001 Designed and programmed Kintecus (see above for description) both on PC’s and numerous
military supercomputers and clusters (Cray C91, Origin2000, SP2’s )
1989-1990 Programmed
various utilities for various undergraduate computer science courses in
Compiler Construction, Information Systems, Programming Languages.
19+ years experience with Visual
BASIC/BASIC
2000-2006 Written a full featured Excel graphical
interface for Kintecus. See www.kintecus.com under What's New/Graphical Interface.
1994-1998 Written utilities for chemical kinetics research.
1989-1994 Designed and programmed Phantasmos (see http://video.google.com/videoplay?docid=-19068821337128168
)
1991 Designed
and programmed WaveSyn (see above
for description)
1984-1990 Worked with Softdisk, Inc in designing and programming four
programs: Morse Code, Sound Designer,
The Geologist, Master Input. Also, programmed numerous shareware programs.
5+ years of C
programming
1995-1997 Tweaked with various molecular graphics programs and
plotting/statistics software on SUN systems ( MOLDEN, ncplot )
1993-1994 Initiated and programmed a fully automatic SFE/GC/MS system for
atmospheric research
1988-1990 Animation library for the Magic Tween Machine, which later became Phantasmos (see above)
5+ years Unix System
Administration and Installation
1998-2000 Administrator
of two Sparc-1000’s used for SSNS production development, 9 SUN Enterprise
3500’s in production and various other machines (HP/UX, AIX) at Verizon.
1995-1998 Administrator and Installationer of two IBM Risc/6000
systems (34H and 320) running AIX 4.2.
1995-1998 Administrator of Sun Sparcstation 4 running Solaris
2.6 (A Unix variant).
8+ years sh, ksh
Scripting
2002-2006 Many ksh scripts were written for various Computational
Chemistry calculations
1999-2000 A
few dozen ksh scripts for production and maintenance use were written at Verizon. The scripts written had uses
from statistics creation from the Legato Backup Servers, to custom deployment
scripts for easy deployment/startup/shutdown/monitoring of Legato Enterprise
Software to custom scripts to test Legato Networker, Veritas Netbackup and
Tivoli's backup software.
1998-1999 Over one hundred sh/ksh scripts were written to support
Verizon's SSNS Production software on over 300 Sun Enterprise machines.
1995-1998 Performed sh/ksh scripts which automated tasks of
supplying jobs to various military supercomputers. Scripts were also created to
"clean" or "fix" multi-megabyte data.
4 years of 65xx
Assembly Code
1985-1989 Designed
and programmed numerous utilities and programs on C64, some of which were
published in Disk Magazines of yore such as Softdisk’s Loadstar: Master Input, Deluxe Digital Sound Player,
Dinosaur!, Music Player, Letter Designer, Baseball Stat, etc., etc.
Miscellaneous Systems
Programmed on Cray X/YMP/J90/C90, IBM SP2, OS/2, Silicon Graphics ONYX/ PowerChallenge/ Origin2000, IBM-PC/MS-DOS. MVS Systems mainly spf, NDM, and CA7 with jcl.
American
Chemical Society
* Computer enhancement and predictability of
reacting pathways of chemical models and methods to determine, quantitatively
and qualitatively, the species involved.
* Software development
* Chemical structure reactivity via ab initio, DFT, MMx, QSAR and
semi-empirical approaches
* Automated chemical analysis, chemical
mechanism elucidation, ranking and accurate chemical reaction reduction/network
analysis, real-time neural network data treatment.
* Method development
* Atmospheric Chemistry
* Intrinsic Low-Dimensional Manifold (ILDM)
creation for 3D models.
Available
upon request.