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第三届国际理论化学、分子模拟和生命科学研讨会论文集--化学及分子模拟部分
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第三届国际理论化学、分子模拟和生命科学研讨会暨第三届北京宏剑公司用户大会论文集： 主讲的学者都是业内的精英，内容十分精彩。不多说了，大家下载吧。对了，别忘给在下一点鼓励，谢谢！ 有虫子说名字和内容不符，其实这次大会上的化学和分子模拟部分都和生命生命科学有关，而且本届大会的主办单位之一：宏剑公司就是代理外国的药物设计软件的；此外我这里还有材料科学部分，已经发到材料版了。 [ Last edited by luai071 on 2007-11-1 at 12:15 ] |
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9楼2007-10-30 20:36:49
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生命科学篇 Theoretical Study of the Vertical Excited States of Benzene, Pyrimidine, and Pyrazine by the Symmetry A dapted Cluster—Configuration 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 β -Subunit In C-Phycocyanin…………………………...…………………………………………….……………………….P331 Structures and properties of cytosine–BX3 (XZF, Cl) complexes: an investigation with DFT and MP2 methods ……………………………………………………………………………………………………………………..P336 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 蛋白酶抑制剂——利迪链菌素的分子对接研究…………………………………………………………...P378 3D-QSAR studies on glycogen phosphorylase inhibitors by flexible comparative molecular field analysis..........P383 第 3 页 Complex-type-dependent scoring functions in protein–protein 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–Activity Relationship (MF-3D-QSAR)……………..P432 Study of drug resistance of chicken influenza A virus (H5N1) from homology-modeled 3D structures of neuraminidases……………………………………………………………………………………………………..P443 Predicting the affinity of epitope-peptides with class I MHC molecule HLA-A*0201: an application of amino acid-based peptide prediction……………………………………………………………………………………...P450 Prediction of Distribution of Neutral, Acidic and Basic Structurally Diverse Compounds Between Blood and Brain by the Nonlinear Methodology….…………………………………………………………………………..P457 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 细胞内钙离子振荡体系中的随机效应…………………………………………………………………………..P517 蛋白质纯化仿生亲和配体研究……………………………………………………………………………...…...P519 强致癌性N-亚硝胺形成机理及过氧亚硝酸根毒性机理的研究…...…………………………………………..P520 中国生物技术制药与欧美国家的比较. ……………………………………………………………..…………..P521 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 Mu 阿片受体的三维结构模建及活性位点分析…………………………………………………………..........P547 以G-四链体为靶标的抗肿瘤药物虚拟筛选、分子机理及生物活性研究…………...…………..…………...P552 Studies on virtual screening, molecular mechanism and bioactivity of anti-cancer drug targeting G-quadruplex ………………………………………………………………………………………………...…………………...P553 基于DNA 靶分子识别的抗肿瘤药物的设计、分子机理及生物活性研究……………………...…………...P554 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 新烟碱类杀虫剂及相关化合物结构与活性关系的CoMFA 及CoMSIA 研究………………………............P571 药物虚拟筛选的成功与不足……………………………………………………………………………..............P583 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 第 4 页 |
2楼2007-10-30 16:52:51
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大小 文件名 21.7M Papers--Bio.pdf 已经成功地保存在Mofile 文件提取码： 0644639448462145 当您的朋友需要提取此文件时只需: 匿名提取文件连接 http://pickup.mofile.com/0644639448462145 或登录Mofile，使用提取码 0644639448462145 提取文件 [ Last edited by luai071 on 2007-10-30 at 18:10 ] |
3楼2007-10-30 17:10:41
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大小 文件名 21.7M Papers--Bio.pdf 已经成功地保存在Mofile 文件提取码： 0644639448462145 当您的朋友需要提取此文件时只需: 匿名提取文件连接 http://pickup.mofile.com/0644639448462145 或登录Mofile，使用提取码 0644639448462145 提取文件  |
4楼2007-10-30 17:22:19
