PosterID Title Original ID
P01 Conformational sampling of a 40-residue protein consisting of alpha and beta secondary-structure elements in explicit solvent 17
P02 All-Electron Calculation on the Interaction of HIV-1 Protease and Its Inhibitors Using Fragment Molecular Orbital Method 18
P03 Molecular dynamics simulation study on the structural stabilities of polyglutamine peptides 19
P04 Free-energy landscape of the disordered state of an Alzheimerfs beta amyloid peptide in water studied by multicanonical moleculer dynamics 21
P05 Multi-Level Computational Chemistry Approach: From Quantum Chemistry to Biofunctions 22
P06 Collective water flows around a protein: a novel insight into explicit solvent characteristics 23
P07 Molecular Modeling Calculations for the Development of Novel Azulene Compounds 24
P08 Reassessment and Development of AMBER Force Field for Nucleic Acids 25
P09 Development of a Polarizable Force Field for Protein with Charge Response Kernel 27
P10 Structure universe of 50-residue protein segments constructed by residue-residue native contacts 28
P11 Free-energy landscapes of humanin in water and in TFE/water using multicanonical molecular dynamics 29
P12 Molecular Dynamical Approach of Conformational Change and Guest Ion Trapping in Peptide Nanoring 31
P13 First-principles Study on Trapping Process of Hydrated Metal Cation by Peptide Nanoring 32
P14 Development of the molecular modeling environment for quantum chemical calculations of proteins 35
P15 Computational and Biochemical Investigation on the Binding Affinities of Peptides with HLAs 39
P16 Flavin-Binding Properties of Eukaryotic BLUF Domains of Photoactivated Adenylyl Cyclase (PAC) in Euglena gracilis: Ab initio Fragment Molecular Orbital (FMO) Calculations 44
P17 A New Implementation of a Fast Multipole Method in Quantum Chemistry 45
P18 Theoretical Investigation for Biodegradation of Morpholine 46
P19 Alkylation Mechanism of BPDE with DNA by Quantum Molecular Dynamics Simulation. II. 47
P20 Vibrational dynamics analysis for crystal of HIV-1 protease by using normal mode analysis. 52
P21 Density functional calculation of electronic structure on azurin 58
P22 Molecular Dynamics Studies of EGFR Mutation on Sensitivity to Iressa 67
P23 Optimizing pharmacophore of a protein ligand complex 3D structure by Fragment Molecular Orbital method 71
P24 Water exclusion mechanism of aquaporin-1 by Molecular Dynamics simulations 73
P25 Catalytic reaction of the cutinase-like enzyme that degrades the biodegradable plastics 84
P26 Molecular Orbital Calculation for Large Molecule with Sakurai-Sugiura Method on Grid Computing Environment 86
P27 Application of the ONIOM-molecular dynamics (MD) method to the enzymatic activation of anticancer prodrugs 88
P28 Oxidation of Archaeal Peroxiredoxin Involves a Hypervalent Sulfur Intermediate 92
P29 Possibility of formation of zwitterion in the hydrated amino acid in a supersonic jet 93
P30 Virtual screening by combining molecular docking and molecular dynamics simulation 30
P31 Study on Dynamic Representation of Pocket Shape According to the Protein Structural Change 34
P32 Evaluation of chemical activity of Dicaffeoyl tartaric acid using QSAR 36
P33 QSAR Study of Cyclic Urea Type HIV-1 PR Inhibitors Using Ab Initio MO Calculation of Their Complex Structures with HIV-1 PR 37
P34 QSAR Study of Biphenyl Sulfonamide Matrix Metalloproteinase Inhibitors Using Ab Initio MO 38
P35 Dependencies of Docking Acuracies on Initial Conformation of Ligands 40
P36 A New Method for Prediction of Protein-protein Interactions by means of Knowledge Based Potential. 41
P37 A Process of Protein-Ligand Approach Mediated by Solvent Site-Dipole Field 43
P38 Theoretical Investigation on the Effect of single nucleotide Polymorphisms in the activity of Cytochrome Enzymes 48
P39 Application of Quantum Mechanical/Molecular Mechanical (QM/MM) methods in Molecular docking and Interaction Energy Calculation 57
P40 Computational Evaluation of Binding Energy of Mutated Estrogen Receptors with the Fragment Molecular Orbital Method 62
P41 Protein interanal motion and function relationship elucidated by NMR 66
P42 Numerical study on the influence of neutralized N-terminal proline of macrophage migration-inhibitory factor (MIF) by absolute binding free energy calculation (MP-CAFEE) 78
P43 Molecular interaction systems analysis by mesoscopic simulation approach 82
P44 Robotic Path Planning and Protein Domain Motions at Interaction 83
P45 Three-Dimensional Structural Similarity Search of Molecules Based on Geometrical Fragment Spectra 89
P46 An Integrated Database of Flavonoids 90
P47 Rapid, label-free screening of fragment libraries using Biacore A100 91
P48 Crystal structure of algae lectin ESA2,which belongs to a new lectin family 94
P49 Ab initio non-adiabatic dynamics of retinal: two step relaxation on the ground state 95
P50 Multi-canonical and Systematic Sampling Approaches to Calculate Interaction Free Energy Landscapes between DNA Bases and Protein Side Chains 96
P51 Constructing Protein Networks Based on Molecular Fragments of Pharmacologically Active Ligands 49
P52 Study of the function of oncogenic p53 mutant based on protein flexibility analysis. 50
P53 Prediction of drug - Cytochrome P450 interaction using Chemical-Biological correlation space model 54
P54 Discovering druggable protein-protein interactions based on integrative in silico biology 55
P55 in Silico Finding of Bioactive Peptides 60
P56 Statistical prediction of protein-chemical interactions based on chemical structure and mass spectrometry data 64
P57 Development of Novel ab initio Secondary Structure Prediction Method 65
P58 Kinetic Analysis of Fas Signaling-Induced Apoptosis Network 75
P59 Toward the Construction of Molecular Network in silico 76
P60 The Reference Cis-regulatory Module Database: A Novel Tool for the Pattern Analysis of Cis-regulatory Regions 77
P61 Visualization of atom network structure of metabolic networks by Pajek 99
P62 A Method of Gene Selection from large-scale Microarray Experiments using Maximum-Minimum Range Method 26
P63 Gene expression profiling of hepatocellular carcinoma using independent component analysis 56
P64 Microarray data analysis of hepatocellular carcinoma using molecular network 59
P65 Mass Spectrometry-based Gene Annotation 68
P66 Automated genotyping of human obese gene SNPs by a novel SNP-typing system 72
P67 Pathway-level description for microarray data using principal component analysis 74
P68 Dynamic Aspect of Membrane Proteins as Revealed by Solid-state NMR 79
P69 Inter-laboratory and inter-platform comparisons of microarray data using the parametric method: a case study in toxicology research 80
P70 A case study: Can gin silicoh and gin vitroh parallel screening improve drug-likeness? 20
P71 New Toxicity and ADME Prediction Method developed based on Tailor-Made Modeling Technology 33
P72 Novel approach to study metabolic reaction using computational chemistry 42
P73 In Silico Prediction of Mutagenicity 51
P74 Visualized Cluster Analysis of Protein-Ligand Interaction (VISCANA) based on the FMO Method with Spin-Component Scaled Second-Order Møller-Plesset Perturbation Theory 61
P75 Development of novel Vitamin D antagonist of DLAM 63
P76 Structure of the complex formed between SRPK and the inhibitor 69
P77 Development of Educational Materials and Environment for Computer-aided Drug Discovery Course for Academia 70
P78 In Silico Prediction of Side Effects on Drug Development 81
P79 Automatic Generation of Physiology Based Pharmacokinetics (PBPK) Simulation Models from the Drug Interaction Ontology 97
P80 Kinetic strategy to rationally design prodrugs overcoming biological membrane barriers 100
P81 Identification of a chemical compound which stabilize the native structure of prion protein 101
P82 A Portal for Nuclear Receptors and Metabolic Syndrome Research: A Proposal 85
P83 Computational alanine scanning for the 6-helix bundle model between HIV-1 gp41 N-terminal heptad repeat and membrane fusion inhibitor C34 87
P84 Influence of Strong Vertical Magnetic Field on the Sedimentation of Microparticles 98