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Theoretical Study of the Vertical Excited States of Benzene, Pyrimidine, and Pyrazine by the Symmetry A
dapted Cluster¡ªConfiguration Interaction Method¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­.¡­¡­¡­¡­¡­¡­¡­¡­¡­...P311
Molecular Docking and Three-Dimensional Quantitative Structure-Activity Relationship Studies on the
Binding Modes of Herbicidal 1-(Substituted Phenoxyacetoxy)alkylphosphonates to the E1 Component of
Pyruvate Dehydrogenase¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­.¡­¡­¡­¡­¡­¡­¡­¡­¡­P321
A Time-Dependent Density Functional Theory Investigation of the Spectroscopic Properties of the ¦Â -Subunit
In C-Phycocyanin¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­...¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­.¡­¡­¡­¡­¡­¡­¡­¡­¡­.P331
Structures and properties of cytosine¨CBX3 (XZF, Cl) complexes: an investigation with DFT and MP2 methods
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Similarity Networks of Protein Binding Sites¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­..P346
Empirical Correction to Molecular Interaction Energies in Density Functional Theory (DFT) for Methane
Hydrate Simulation¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­.¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­..P355
Potential of Eigen Value Method to the Study on Structure-antioxidant Activity Relationship¡­¡­¡­¡­¡­¡­¡­..P363
CoMFA 3D-QSAR Analysis of Epothilones Based on Docking Conformation and Alignment¡­¡­¡­¡­¡­¡­¡­.P370
HIV µ°°×øÒÖÖÆ¼Á¡ª¡ªÀûµÏÁ´¾úËØµÄ·Ö×Ó¶Ô½ÓÑо¿¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­...P378
3D-QSAR studies on glycogen phosphorylase inhibitors by flexible comparative molecular field analysis..........P383
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Complex-type-dependent scoring functions in protein¨Cprotein docking¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­P389
High-throughput real-time assay based on molecular beacons for HIV-1 integrase 3'-processing reaction............P400
Prediction of the binding mode between BMS-378806 and HIV-1 gp120 by docking and molecular dynamics
simulation¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­..P407
Analysis of Domain Movements in Glutamine-Binding Protein with Simple Models¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­P414
Peptide Reagent Design Based on Physical and Chemical Properties of Amino Acid Residues¡­¡­¡­¡­¡­¡­¡­.P424
Multiple Field Three Dimensional Quantitative Structure¨CActivity Relationship (MF-3D-QSAR)¡­¡­¡­¡­¡­..P432
Study of drug resistance of chicken influenza A virus (H5N1) from homology-modeled 3D structures of
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Predicting the affinity of epitope-peptides with class I MHC molecule HLA-A*0201: an application of amino
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Prediction of Distribution of Neutral, Acidic and Basic Structurally Diverse Compounds Between Blood and
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Theoretical studies on the formation of N-nitrosodimethylamine¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­P485
Conformers and Properties of Proline¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­...P491
3D-QSAR studies on tripeptide aldehyde inhibitors of proteasome using CoMFA and CoMSIA methods¡­¡­¡­P498
Quantum and Molecular Dynamics Study for Binding of Macrocyclic Inhibitors to Human a-Thrombin.¡­¡­¡­P512
Evaluation of FlexX, GOLD and LigandFit on Their Docking Performance Using a Diverse Test Set Derived
from the PDBbind Database¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­.................P513
Physics-based Scoring Method in Drug Discovery¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­..........P515
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Comparison of Biophamaseutics among USA, EU and China¡­¡­¡­¡­...¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­.P526
Study on QSSR with the atomic ionicity indices¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­.¡­¡­¡­¡­..¡­¡­¡­..P527
Study of molecular docking of mu opioid receptor agonist---fentanyl and its analogs based on Surflex-Docking
¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­..P537
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Studies on virtual screening, molecular mechanism and bioactivity of anti-cancer drug targeting G-quadruplex
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Comparative Evaluation of 15 Scoring Functions on PDBbind Core Set of 210 Protein-Ligand Complexes¡­¡­P555
Evaluation of MM/PBSA method on NMR structures¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­..¡­¡­¡­¡­¡­..P557
Pharmacophore screening with piperdinecarboxamides derivatives using GALAHAD study and CoMFA study
based on these pharmacophores¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­...........P559
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Design, Synthesis and Preliminary Activity Assay in vitro of L-lysine Derivatives as APN Inhibitors¡­¡­¡­¡­.P584
A molecular dynamics and QM/MM study on the acetylating inactivation of isoniazid¡­¡­¡­¡­¡­¡­.¡­...........P585
Conformation-Based Design of Camptothecin Analogues as Potent DNA Topoisomerase I inhibitors¡­............P586
Multiscale modelling and simulation of biological systems¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­............P587
Models for binding cooperativities of inhibitors with transthyretin¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­¡­............P589
Three-dimensional common-feature hypotheses for fentanyl derivatives¡­¡­¡­¡­...¡­¡­¡­¡­¡­¡­¡­.¡­¡­¡­...P602
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