Abstracts Keynote & Plenary

present study provide support to the claims that the (seemingly) highly irregular processes could be the
result of simple deterministic systems with a few degrees of freedom. Therefore, the hypothesis of
chaos in our system is reasonable and can provide an alternative approach for characterizing and
modelling the dynamics of processes resulting in the heartbeat amplitudes variations.
References:
[1] A.V.Glushkov et al, Environm. Inf.Arch. 1 (2003) 125-130; Journ. of Hydr. 322 (2006) 14-24;
Quart.J.Royal Met.Soc.132 (2006) 447–465; Adv.Space Research. 42 (2008) 1614-1617 ; Atm.
Environm. (Elsevier) 42 (2008) 7284–7292; Stoch. Env. Res. Risk. Assess (Springer) 22 (2008)
777-788
[2] A. Glushkov,
Comput. Life Sciences (Springer), to be submitted (2009);
PL-018
Quantum Mechanical Effect in Protein-Ligand Interaction
Ke-Li Han
State Key Laboratory
of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese
Academy of Sciences, Dalian 116023, People's Republic of China
In this work, we have presented three examples to illustrate applications
of quantum mechanical
(QM)-based methods to studying QM effect in protein-ligand interaction. First, the QM calculation
based on the density functional theory (DFT) has been used to study the simplified active site model of
cytochrome P450 (CYP450) with ethanol molecule. Second, one of combined quantum mechanical and
molecular mechanical (QM/MM) methods, generalized hybrid orbital (GHO) approach was applied to
explore the identity of the fourth ligand of zinc in active site. Third, by molecular fractionation with
conjugate caps (MFCC) approach with full QM calculations, we obtain the interaction energies of
thrombin-inhibitor complexes. These studies show that QM-based method can play a major role in
elucidating the protein-ligand interactions. It is anticipated that QM-based method will be of significant
help in application to structure-based drug design.
PL-019
Kurnikova,
Maria
PL-020
Song, Youtao
PL-021
Computational
Investigation of the Anti-HIV Activity of Chinese Medicinal Formula
Three-Huang Powder
Li Bai1, Dagang Chen 2, Lanxiang Dong 2, Xuhong Wang 2, Qitai Xu3, W. M. Southerland, Zengjian
Hu
1.Department
of Drug Discovery and Development, Taney Academy of Sciences, Gaithersburg, MD
20877, USA
2.Amina International
Inc., Brooklyn, NY 11214, USA
3.Institute of Natural Products, Henan University, Kaifeng 475004, China
Department of Biochemistry and Molecular Biology, Howard University
College of Medicine,
Washington, DC 20059, USA
Email:zhu@howard.edu
An essential step in the life cycle of human immunodeficiency virus type 1 (HIV‐1) is integration
of the double‐stranded retroviral DNA into the genome of the host cell. HIV‐1 integrase, the