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 Alzheimer’s 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 “in silico” and “in vitro” 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