Abstracts Keynote & Plenary

Quantum-based Accurate Electrostatic Interaction for Proteins with Polarization
John Z.H. Zhang
State Key Laboratory
of Precision Spectroscopy, Department of Physics, East China Normal
University
Department of
Chemistry, New York University, New York, NY 1000, USA
Email: john.zhang@nyu.edu
Efficient fragment-based quantum
mechanical method for accurate calculation of protein in solution is
developed and applied to study protein structure and dynamics. The quantum calculation of protein is
further employed to generate new force field that features polarized protein-specific charges (PPC).
The PPC provides a realistic description of the polarized electrostatic state of the protein than the
widely used mean field charges such as AMBER and CHARMM. Extensive MD simulations have been
performed to study the efficacy of PPC through direct comparisons between results obtained from PPC,
the standard AMBER charges and experimental results. The impact of PPC on protein electrostatic
interaction, stability of hydrogen bonds, protein-ligand binding and protein dynamics are presented in
this talk. The results clearly demonstrate that the correct description of the electronic polarization of
protein is crucial and PPC shall have important applications for MD simulation studies of protein
structure and dynamics.
PL-014
Development
of formula nutrient/drug technology to transform local molecular network patterns
Zhizhou Zhang
titute for Technology, Weihai 264209
would display the associations among the following concepts:
genes closely associated with it. Those genes are naturally linked
ttern (LGNP)
extremely important to classify local molecular network
er of LGNP or LMNP. The disease state and normal state would
ct or indirect molecular linkages with one or several nutrient metabolic
1,2
,Pengpeng Li 2
, Liangyu Meng 2
, Lin Huang 2
1BIO-X Center for Ocean Systems Biotechnology, Harbin Ins
2Teda Bio-X Center for Systems Biotechnology, Tianjin University of Science and Technology,
Tianjin 300457
This presentation
Local molecular network (LMN)
Any biological phenotype has a set of
with each other with several ways (routes): signal transduction pathway, protein-protein interaction,
protein-nucleic acid interaction, or metabolic reactions. So finally any phenotype has a specific local
molecular network in which genes, proteins and metabolites interact with each other into a dynamic or
static LMN structure.
Local gene network pa
High-throughput experimental data are
patterns. cDNA microarray data can help to decipher local gene network patterns.
Network pattern transformation
A complex disease has a large numb
both have several or a set of LMNP. How to transform the diseased LMNP to the normal LMNP with
drug or food is of interest.
Nutrient module linkage
Any LMNP would have dire
modules, such as amino acid metabolism, nucleic acid metabolism, vitamin and cofactor metabolism,
fatty acid metabolism, etc. If a LMNP is closely inked with three different nutrient metabolic modules,
it is expected that the combination of the three different nutrients has a potential to modulate the LMNP
states.