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在“Elsevier电子期刊”中，命中：585,160条，耗时：0.0159924 秒

在所有数据库中总计命中：16条

1.Molecular docking and molecular dynamics simulation analyses of urea with ammoniated and ammoxidized lignin

作者：Wenzhuo Li ; ^{wzli@njfu.com.cn} ; Song Zhang ; Yingying Zhao ; Shuaiyu Huang ; Jiangshan Zhao

关键词：Ammoniated lignin ; Ammoxidized lignin ; Molecular dynamics simulations ; Molecular docking ; Urea

刊名：Journal of Molecular Graphics and Modelling

出版年：2017

2.Exploring the selectivity of auto-inducer complex with LuxR using molecular docking, mutational studies and molecular dynamics simulations

作者：Sundaraj Rajamanikandan^a ; Pappu Srinivasan^b ; ^{sri.bioinformatics@gmail.com}

关键词：Vibrio harveyi ; LuxR ; Molecular docking ; Molecular dynamics simulations ; Binding free energy ; Structure based virtual screening

刊名：Journal of Molecular Structure

出版年：2017

3.Vibrational spectroscopic investigations, molecular dynamic simulations and molecular docking studies of N′-diphenylmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide

作者：Renjith Raveendran Pillai^a ; Vidya V. Menon^b ; ^c ; Y. Shyma Mary^d ; Stevan Armaković^e ; Sanja J. Armaković^f ; C. Yohannan Panicker^a ; ^d ; ^{cyphyp@rediffmail.com}

关键词：DFT ; Pyrazine ; Molecular dynamics ; FT-IR ; FT-Raman ; Docking

刊名：Journal of Molecular Structure

出版年：2017

4.Meshing molecular surfaces based on analytical implicit representation

作者：Chaoyu Quan^a ; ^b ; Benjamin Stamm^c ; ^d ; ^{best@mathcces.rwth-aachen.de}

关键词：Molecular surface ; Solvent excluded surface ; Molecular visualization ; Implicit representation ; Advancing-front method ; Meshing algorithm

刊名：Journal of Molecular Graphics and Modelling

出版年：2017

5.Combined experimental and theoretical studies on the molecular structures, spectroscopy, and inhibitor activity of 3-(2-thienyl)acrylic acid through AIM, NBO,FT-IR, FT-Raman, UV and HOMO-LUMO analyses, and molecular docking

作者：N. Issaoui^a ; ^{issaoui_noureddine@yahoo.fr} ; H. Ghalla^a ; F. Bardak^b ; M. Karabacak^c ; N. Aouled Dlala^a ; H.T. Flakus^d ; B. Oujia^a ; ^e

关键词：H-bond ; Vibrational analysis ; AIM ; NBO ; Molecular docking

刊名：Journal of Molecular Structure

出版年：2017

6.Mitochondria as Molecular Platforms Integrating Multiple Innate Immune Signalings

作者：Marie Monlun¹ ; ² ; Caroline Hyernard¹ ; ² ; Patrick Blanco¹ ; ² ; ³ ; Lydia Lartigue⁴ ; Benjamin Faustin¹ ; ² ; ^{bfaustin@cirid.org} ; ^{benfaustin@gmail.com}

关键词：DC ; dendritic cell ; PRR ; pattern recognition receptor ; PAMP ; pathogen-associated molecular pattern ; DAMP ; danger-associated molecular pattern ; MAPK ; mitogen-activated protein kinase ; IFN ; interferon ; TLR ; Toll-like receptor ; NLR ; nucleotide-oligomerization domain-like receptor ; RIG-I ; retinoic acid-inducible gene-I ; RLR ; RIG-I-like receptor ; OXPHOS ; oxidative phosphorylation ; MAVS ; mitochondrial antiviral signaling ; OMM ; outer mitochondrial membrane ; mtROS ; mitochondrial reactive oxygen species

刊名：Journal of Molecular Biology

出版年：2017

7.Co-Signaling Molecules in Maternal-Fetal Immunity

作者：Yuan-Yuan Xu¹ ; ⁴ ; Song-Cun Wang¹ ; ⁴ ; Da-Jin Li¹ ; ² ; ³ ; Mei-Rong Du¹ ; ² ; ³ ; ^{mrdu@fudan.edu.cn}

关键词：co-signaling molecules ; maternal&ndash ; fetal immunity ; pregnancy ; recurrent spontaneous abortion

刊名：Trends in Molecular Medicine

出版年：2017

8.Laser-induced optical breakdown spectroscopy of polymer materials based on evaluation of molecular emission bands

作者：Stefan Trautner^a ; Juraj Jasik^a ; ^b ; ^c ; Christian G. Parigger^c ; Johannes D. Pedarnig^a ; Wolfgang Spendelhofer^d ; Johannes Lackner^d ; Pavel Veis^e ; Johannes Heitz^a ; ^{johannes.heitz@jku.at}

关键词：Laser-induced breakdown spectroscopy ; LIBS ; Polyethylene ; Rubber from tire production ; Molecular emission spectroscopy ; Rotational-vibrational analysis

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：2017

9.Spectroscopic investigation, vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking studies of oxoaporphine alkaloid liriodenine

作者：Renyer A. Costa^a ; ^{renyer.costa@gmail.com} ; Priscilla Olliveira Pitt^a ; Maria Lucia B. Pinheiro^a ; Kelson M.T. Oliveira^a ; ^{kelsonmota@ufam.edu.br} ; Kahlil Schwanka Salomé ; ^b ; Andersson Barison^b ; Emmanoel Vilaç ; a Costa^a

关键词：Aporphine alkaloid ; DFT ; Molecular docking ; FT-IR ; UV-VIS ; Hyperpolarizabily

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：2017

10.3D-QSAR and molecular docking studies on HIV protease inhibitors

作者：Jianbo Tong ; ^{jianbotong@aliyun.com} ; Yingji Wu ; Min Bai ; Pei Zhan

关键词：Cyclic-urea derivatives ; 3D-QSAR ; CoMSIA ; Molecular docking

刊名：Journal of Molecular Structure

出版年：2017

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