JENN-HUEI Lll
Computational Center for Molecular Structure and Design
Department of Chemistry, The University of Georgia
Athens, Georgia 30602 USA
E-mail:
robert@europa.chem.uga.edu
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OBJECTIVE
Theoretical research in molecular structure and modeling, especially the
application of computational methods to the solution of chemical and biological
problems.
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EDUCATION
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Ph.D. (Organic Chemistry, 12/10/87), The University of Georgia, Athens, Georgia.
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GPA: 3.7/4.0
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Dissertation:
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"Part 1. Molecular Mechanics Study of Crystal Packing of Hydrocarbon
Molecules"
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"Part2. Molecular Mechanics Study of Normal Vibrations of Hydrocarbon
Molecules"
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Advisor: Professor Norman L. Allinger
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M.S. (Organic Chemistry, 7/30/77), The National Tsing Hua University,
Hsinchu, Taiwan, Republic of China.
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B.S. (Chemistry, 7/30/75), The Soochow University, Taipei, Taiwan, Republic of
China.
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RESEARCH EXPERIENCE
Have completed the following research projects:
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Application of SCF method to molecular mechanics calculation (MM2) of the
structure of thiophene and related molecules.
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The study of the importance of crystal packing forces in force field
calculations (MM2) by introducing crystal environment.
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The study of crystal packing of paraffin and aromatic molecules using
molecular mechanics method (MM3).
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Application of full matrix Newton-Raphson minimization method to
molecular mechanics calculations (MM3) and the study of normal mode
vibrations of hydrocarbon molecules.
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The study of directional hydrogen bonding in the MM3/MM4 force field.
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COMPUTING EXPERIENCE
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Hardware:
DEC 3000/500 AXP, SGI Indigo 2, IBM RISC/6000, DECstation 3100, MicroVAX II,
VAX 11/750, IBM 3081-D, Cyber 845, Cyber 205, Macintosh and IBM PC.
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Operating System:
UNIX, VMS, MS-DOS, NOS, TSO, IBM JCL. ()
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Language:
FORTRAN, C and BASIC.
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Programming:
- Have written a Full-Matrix Newton-Raphson minimization procedure and normal
mode vibrational analysis subprograms for the molecular mechanics program
MM3.
- Have written a MM2/MM3 input assist program MINP in FORTRAN for UNIX, VMS
and MS-DOS (QCMP032). The program is presently included in the MM3 package.
- Have written a molecular structure editing/display program MEDIT in
FORTRAN for UNIX and VMS using Tektronix 4014 type terminal as display
device. The program is now included in the MM3 package.
- Have written a molecular vibration animation program VIBPLT in C/FORTRAN for
UNIX X-Window/VMS work system. The program is presently included in the
MM3 package.
- Have written a crystal packing simulation program CRSTL in FORTRAN for
UNIX/VMS/DOS. The program is presently included in the MM3 package.
- Have written a MM2/MM3 structure database program MBASE in FORTRAN for
UNIX/VMS (unpublished software).
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WORK EXPERIENCE
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7/94-present
Employed as Associate Research Scientist at the Computational Center for
Molecular Structure and Design (CCMSD), Chemistry Department, University
of Georgia, Athens, Georgia. The dutys include (1) Maintenance and
development of MM2/MM3/MM4 and other utility programs (2) System maintenance
of DEC 3000/500 AXP, IBM RISC/6000, DECstation 3100, MicroVAX 11 and IBM PCs
(3) Parameterization for NM3/MM4 force field.
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10/87-6/94
Employed as a postdoctoral associate at the Computational Center for
Molecular Structure and Design, Chemistry Department, University of
Georgia, Athens, Georgia. The research involved (1) Parameterization for
the MM2/MM3 force field (2) Maintenance of MM2/MM3 program (3) Development
of utility program for the molecular mechanics calculation and also being
the system manager of DECstation 3100 and MicroVAX 11 workstation computer.
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1/85-9/87
Research assistant in Chemistry Department at University of Georgia, Athens,
Georgia.The research involved (1) Parameterization for the MM2/MM3 force
field (2) Maintenance of MM2/MM3 programs.
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9/80-12/84
As a teaching assistant in Chemistry Department at University of Georgia,
Athens, Georgia.
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8/79-8/80
As a research assistant in the Radiochemistry Research Center of National
Tsing Hua University, Hsinchu, Taiwan.
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10/77-8/79
As an ammunition officer in R.O.C. Navy, Keelung,Taiwan.
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PERSONAL INFORMATION
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Birth Date: 1/17/52
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Birth Place: Taiwan, Republic of China
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Sex : Male
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Martial Status: Married
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Height: 5 ft. 7 in.
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Weight: 145 lbs
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Health Status: Excellent
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Hobbies: Reading, Tennis, Baseball and Table Tennis. ( )
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Memberships: American Chemistry Society. Honor Society of Phi Tau Phi.
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REFERENCE
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Dr. Norman L. Allinger
Director of Computational Center for Molecular Structure and Design
Research Professor of Chemistry Department,
Universityof Georgia, Athens, Georgia 30602
Tel: (706)542-2043
Fax: (706)542-2673
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Dr. Lionel A. Carreira
Professor of Chemistry Department,
University of Georgia, Athens, Georgia 30602
Tel: (706)542-2050
Fax: (706)542-9454
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PUBLICATIONS
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Allinger, N.L.; Lii, J.-H. 1987. Benzene, Aromatic Rings, Van der Waals
Molecules, and Crystals ofaromatic Molecules in Molecular Mechanics (MM3).
J. Comput. Chem. 8:1146.
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Wikstrom, H.; Lii, J.-H.; Allinger, N.L. 1987. Conformational Analysis of
2-Aminoindans and 2-(Aminomethyl)-indans in Relation to Their Central
Dopaminergic Effects and a Dynamic Dopamine Receptor Concept.
J. Med. Chem. 30:1115.
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Wikstrom, H.; Lii, J.-H.; Allinger, N.L. 1987. The Dopaminergic Moiety
of the Ergots: A Controversial Topic Studied with Molecular Mechanics.
J. Med. Chem., 30:1928.
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Lii, J.-H.; Allinger, N.L. 1987. MINP, MM2 Input Assist Program.
Quantum Chemistry Program Exchange (QCMP032).
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Tai, J.C.; Lii, J.-H.; Allinger, N.L. 1989. A Molecular Mechanics (MM2)
Study of Furan, Thiophene, and Related Compounds. J. Comput. Chem. 10:635.
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Lii, J.-H.; Gallion, S.; Bender, C.; Wikstrom, H.; Allinger, N.L. 1989.
Molecular Mechanics (MM2) Calculations on Peptides and on the Protein
Crambin using the Cyber 205. J. Comput. Chem. 10:503.
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Allinger, N.L.; Yuh, Y.H.; Lii, J.-H. 1989. Molecular Mechanics.
The MM3 Force Field for Hydrocarbons. 1. J. Amer. Chem. Soc. 111: 8551.
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Lii, J.-H.; Allinger, N.L. 1989. Molecular Mechanics. The MM3 Force
Field for Hydrocarbons. 2. Vibrational Frequencies and Thermodynamics.
J. Amer. Chem. Soc. 111:8566.
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Lii, J.-H.; Allinger, N.L. 1989. Molecular Mechanics. The MM3 Force
Field for Hydrocarbons. 3. The Van der Waals' Potentials and Crystal Data
for Aliphatic and Aromatic Hydrocarbons. J. Amer. Chem. Soc. 111:8576.
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Allinger, N.L.; Rahman, M.; Lii, J.-H. 1990. Molecular Mechanics Force
Field (MM3) for Alcohols and Ethers. J. Amer. Chem. Soc. 112: 8293.
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Lii, J.-H.; Allinger, N.L. 1991. The MM3 Force Fieldfor Amides,
Polypeptides and
Proteins. J. Comput. Chem. 12:186.
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Lii, J.-H.; Allinger, N.L. 1992. Intensities of Infrared Bands in
Molecular Mechanics (MM3). J. Comput. Chem. 13:1138.
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Shen, M.; Schaefer III, H. F.; Liang Congxing; Lii, J.-H.; Allinger, N. L.;
Schleyer, P.v.R. 1992. Finite Td Symmetry Model for Diamond: From
Adamantane to Superadamantane (C35H36). J. Amer. Chem. Soc., 114:497.
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Lii, J.-H.; Allinger, N.L. 1994. Directional Hydrogen Bonding in the
MM3 Force Field, I. J. Phys. Org. Chem., 7:591.
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Timofeeva, Tatjana V.; Lii, J.-H.; Allinger, N. L. 1995. Molecular
Mechanics Explanation of the Metallocene Bent Sandwich Structure.
J. Amer. Chem. Soc., 117:7452.
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Goldstein, E.; Ma, Buyong; Lii, J.-H.; Allinger N. L. 1996. Molecular
Mechanics Calculations (MM3) on Nitriles and Alkynes. J. Phys. Org. Chem.,
9:191.
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Allinger, N. L.; Chen, K.; Lii, J.-H. 1996. An Improved Force Field (MM4) for
Saturated Hydroarbons. J. Comput. Chem., 17:642.
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Nevins, N.; Lii, J.-H.; Allinger, N. L. 1996. Molecular Mechanics (MM4)
Calculations on Conjugated Hydrocarbons. J. Comput. Chem., 17:695.
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Ma, B.; Lii, J.-H.; Chen, K.; Allinger, N. L. 1996. Quantum Mechanical and
Molecular Mechanics (MM3) Studies of Hydrazines. J. Phys. Chem., 100:11297.
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Ma, B.; Lii, J.-H.; Chen, K.; Allinger, N. L. 1997. A Molecular Mechanics Study
of the Cholesteryl Acetate Crystal: Evaluation of Interconversion Among R(g),
R(z), and R(alpha) Bond Lengths. J. Amer. Chem. Soc., 119:2570.
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Carrigan, S. W.; Lii, J.-H.; Bowen, J. P. 1997. MM3(96) Parameterization for
Camptothecin Analogs: An ab initio and Molecular Mechanics Study. J. Comput.-
Aided Mol. Design., 11:61.
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Hay, B. P.; Yang, L.; Lii, J.-H.; Allinger, N. L. 1998. An Extented MM3(96)
Force Field for Complexes of the Group 1A and 2A Cations With Conjugated Ether
Donor Groups. J. Mol. Struct. (THEOCHEM)., 428:203.
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Lii, J.-H.; Allinger, N. L. 1998. Directional Hydrogen Bonding in the MM3
Force Field II. J. Comput. Chem., 19:1001.
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Lii, J.-H. 1998. Hydrogen Bonding: 2, in The Encyclopedia of Computational
Chemistry, Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.;
Kollman, P. A.; Schaefer III, H. F.; Schreiner, P. R., Eds.; John Wiley & Sons:
Chichester, 2:1271.
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Lii, J.-H.; Ma, B.; Allinger, N. L. 1999. The Importance of Selecting the
Proper Basis Set in the Quantum Mechanical Studies of the Potential Energy
Surfaces of Carbohydrates. J. Comput. Chem., 20:1593.
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Ma, B.; Lii, J.-H.; Allinger, N. L. 2000. Molecular Polarizabilities and
Induced Dipole Moments in Molecular Mechanics. J. Compt. Chem., 21:813.
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