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浏览/检索结果: 共9条，第1-9条 帮助 限定条件 专题：大连理工大学    第一署名单位    第一作者单位    通讯作者单位     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 OptCAMD: An optimization-based framework and tool for molecular and mixture product design 期刊论文 COMPUTERS & CHEMICAL ENGINEERING, 2019, 卷号: 124, 页码: 285-301 作者:  Liu, Qilei;  Zhang, Lei;  Liu, Linlin;  Du, Jian;  Tula, Anjan Kumar 收藏  |  浏览/下载：10/0  |  提交时间：2019/12/02 Computer-aided molecular-mixture design  Product design simulator  Mathematical programming  Group contribution methods  Chemical products   Computer-aided reaction solvent design based on transition state theory and COSMO-SAC 期刊论文 CHEMICAL ENGINEERING SCIENCE, 2019, 卷号: 202, 页码: 300-317 作者:  Liu, Qilei;  Zhang, Lei;  Liu, Linlin;  Du, Jian;  Meng, Qingwei 收藏  |  浏览/下载：2/0  |  提交时间：2019/12/02 Computer-aided molecular design  Reaction solvent  COSMO-SAC  Solvation effect  Decomposition-based algorithm   Computer-Aided Polymer Design: Integrating Group Contribution and Molecular Dynamics 期刊论文 INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2019, 卷号: 58, 页码: 15542-15552 作者:  Liang, Xinyuan;  Zhang, Xiang;  Zhang, Lei;  Liu, Linlin;  Du, Jian 收藏  |  浏览/下载：4/0  |  提交时间：2019/12/02 A machine learning based computer-aided molecular design/screening methodology for fragrance molecules 期刊论文 COMPUTERS & CHEMICAL ENGINEERING, 2018, 卷号: 115, 页码: 295-308 作者:  Zhang, Lei;  Mao, Haitao;  Liu, Linlin;  Du, Jian;  Gani, Rafiqul 收藏  |  浏览/下载：2/0  |  提交时间：2019/12/02 Computer-aided molecular design  Fragrance  Machine learning  Group contribution method  Product property   A New Optimization-Based Computer-Aided Molecular and Mixture Design (OptCAMD) Framework 会议论文 2018 AIChE Annual Meeting 作者:  Zhang L(张磊);  Liu LL(刘琳琳);  Dou J(都健);  Rafiqul Gani 收藏  |  浏览/下载：5/0  |  提交时间：2019/12/02 Combining conformational sampling and selection to identify the binding mode of zinc-bound amyloid peptides with bifunctional molecules 期刊论文 JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2012, 卷号: 26, 页码: 963-976 作者:  Xu, Liang;  Gao, Ke;  Bao, Chunyu;  Wang, Xicheng 收藏  |  浏览/下载：7/0  |  提交时间：2019/12/13 Replica exchange molecular dynamics simulations  Amyloid  Alzheimer's disease  Bifunctional molecules  Metal ions   An improved adaptive genetic algorithm for protein-ligand docking 期刊论文 JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2009, 卷号: 23, 页码: 1-12 作者:  Kang, Ling;  Li, Honglin;  Jiang, Hualiang;  Wang, Xicheng 收藏  |  浏览/下载：7/0  |  提交时间：2019/12/24 Genetic algorithms  Information entropy  Molecular docking  Optimization design  Penalty function  Self-adaptation   Drug-resistant molecular mechanism of CRF01_AE HIV-1 protease due to V82F mutation 期刊论文 JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2009, 卷号: 23, 页码: 261-272 作者:  Liu, Xiaoqing;  Xiu, Zhilong;  Hao, Ce 收藏  |  浏览/下载：3/0  |  提交时间：2019/12/24 CRF01_AE HIV-1 protease  Inhibitor  Resistance  Mutation  Molecular dynamics simulation   An in silico approach for screening flavonoids as P-glycoprotein inhibitors based on a Bayesian-regularized neural network 期刊论文 JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2005, 卷号: 19, 页码: 137-147 作者:  Wang, YH;  Li, Y;  Yang, SL;  Yang, L 收藏  |  浏览/下载：6/0  |  提交时间：2020/01/02 back-propagation neural network  Bayesian-regularized neural network  flavonoid  log K-d  partial least squares analysis  P-glycoprotein  quantitative structure-activity relationship