Jung Goo Lee, PhD

Main Research Interests: Computational Studies of Biomolecules, Drugs, Catalysts, Polymers Agrochemicals and New Materials using Quantum/Classical Mechanics, Molecular Dynamics(MD), Coarse-Grained MD, Homology, Bioinformatics, statistical mechanics, and statistical modeling. Algorithm Development to compute physical, chemical and mechanical properties of large molecules (10,000 atoms and more) by Ab Initio Quantum-Mechanics and Ab Initio Molecular-Dynamics methods.

Keywords: Quantum Chemistry, Molecular Dynamics, Drug Design, Eckol derivatives, Vancomycin derivatives.

Publication (selected):

Gas-phase H/D Scrambling in the Glycosidic Linkages of Peptides Shows Discrete Proton Transfer

Christian Code, Danwen Qiu, Ilia Solov'yov, Jung-Goo Lee, Hyeon-Cheol Shin, Christopher Roland, Celeste Sagui, Thomas J.D. Jørgensen, Damian Houde, Kasper D. Rand, submitted for publication (JACS, 2023).

Comparative structural and computational analysis supports eighteen cellulose synthases in the plant cellulose synthesis complex

BT Nixon, K Mansouri, A Singh, J Du, JK Davis, JG Lee… - Scientific reports, 2016

A barley efflux transporter operates in a Na+-dependent manner, as revealed by a multidisciplinary platform

…, NH Voelcker, HDT Mertens, NM Kirby, JG Lee… - The Plant Cell, 2016

Free energy and structure of polyproline peptides: an ab initio and classical molecular dynamics investigation

M Moradi, JG Lee, V Babin, C Roland, C Sagui - International Journal of Quantum Chemistry, 2010

Dimerization free energy of vancomycin‐group antibiotics and the cooperative effect: A density functional approach

JG Lee, C Sagui, C Roland - International Journal of Quantum Chemistry, 2010

Theoretical Investigation of the Interaction of Glycine with Diamond C (100) and C (111)(2× 1) Surfaces

K Odbadrakh, X Luo, JG Lee, C Sagui, C Roland - The Journal of Physical Chemistry C, 2007

Deprotonation of Solvated Formic Acid: Car− Parrinello and Metadynamics Simulations

JG Lee, E Asciutto, V Babin, C Sagui, T Darden… - The Journal of Physical Chemistry B, 2006

Quantum simulations of the structure and binding of glycopeptide antibiotic aglycons to cell wall analogues

JG Lee, C Sagui, C Roland - The Journal of Physical Chemistry B, 2005

First principles investigation of vancomycin and teicoplanin binding to bacterial cell wall termini

JG Lee, C Sagui, C Roland - Journal of the American Chemical Society, 2004

Study of the active site and activation process of Ni-based catalyst for 1, 3-butadiene polymerization using X-ray absorption and crystal-field spectroscopies

G Kwag, JG Lee, H Lee, S Kim - Journal of Molecular Catalysis A: Chemical, 2003

A density functional study of ethene hydrogenation reactions catalyzed by titanocene complexes

JG Lee, HY Jeong, YH Ko, JH Jang, H Lee - Journal of the American Chemical Society, 2000

Molecular dynamics simulations of the enthalpy of mixing of poly (vinyl chloride) and aliphatic polyester blends

S Lee, JG Lee, H Lee, SJ Mumby - Polymer, 1999

Molecular structures and vibrational frequencies of iron carbonyls: Fe (CO) 5, Fe2 (CO) 9, and Fe3 (CO) 12

JH Jang, JG Lee, H Lee, Y Xie, HF Schaefer - The Journal of Physical Chemistry A, 1998

Phytochrome photochromism probed by site-directed mutations and chromophore esterification

SH Bhoo, T Hirano, HY Jeong, JG Lee, M Furuya… - Journal of the American Chemical Society, 1997

Atomic charges for large molecules derived from electrostatic potentials: fragment density matrix approach

JG Lee, RA Friesner - The Journal of Physical Chemistry, 1993

Pseudospectral Hartree–Fock gradient calculations

Y Won, JG Lee, MN Ringnalda, RA Friesner - The Journal of chemical physics, 1991

Production of a boraphosphene (RB: PR') in the vapor phase by thermolysis of a sterically encumbered diphosphadiboretane

AM Arif, JE Boggs, AH Cowley, JG Lee, M Pakulski… - Journal of the American Chemical Society, 1986

The geometries and electronic structures of two terminal-phosphinidene complexes

JG Lee, JE Boggs, AH Cowley - Polyhedron, 1986

Phosphasilene (HP [double bond, length half m-dash] SiH 2) and its valence isomers. A theoretical study

JG Lee, JE Boggs, AH Cowley - Journal of the Chemical Society, Chemical …, 1985

A systematic study of the convergence and additivity of correlation and basis set effects on the force constants of small molecules: HF, HCN, and NH3

P Pulay, JG Lee, JE Boggs - The Journal of chemical physics, 1983