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中国地质文献-英文(4)	SpringerLink电子期刊(30444)	GSW全文库(32)
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在“Elsevier电子期刊”中，命中：56,878条，耗时：0.3258376 秒

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1.Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV-Visible), Fukui function, antimicrobial and molecular docking study of (E)-1-(3-bromobenzylidene)semicarbazide by DFT method

作者：M. Raja^a ; R. Raj Muhamed^a ; S. Muthu^b ; ^{mutgee@gmail.com} ; M. Suresh^c ; K. Muthu^d

关键词：DFT ; Band gap ; NLO ; Fukui function ; Antimicrobial ; Molecular docking

刊名：Journal of Molecular Structure

出版年：2017

2.Geometric and electrostatic modeling using molecular rigidity functions

作者：Lin Mu^a ; ^{mul1@ornl.gov" class="auth_mail" title="E-mail the corresponding author} ; Kelin Xia^b ; ^{xiakelin@ntu.edu.sg" class="auth_mail" title="E-mail the corresponding author} ; Guowei Wei^c ; ^d ; ^e ; ^{wei@math.msu.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：Flexibility rigidity index ; Rigidity function ; Molecular surface ; Curvature

刊名：Journal of Computational and Applied Mathematics

出版年：2017

3.Quantitative structure-activity relationship and molecular docking studies of a series of quinazolinonyl analogues as inhibitors of gamma amino butyric acid aminotransferase

作者：Usman Abdulfatai ; ^{faithyikare4me@gmail.com} ; Adamu Uzairu ; Sani Uba

关键词：QSAR method ; Gamma aminobutyric acid aminotransferase ; Molecular docking ; Density functional theory ; Anticonvulsant ; Genetic function algorithm

刊名：Journal of Advanced Research

出版年：2017

4.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

5.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

6.The expression and function of hsp30-like small heat shock protein genes in amphibians, birds, fish, and reptiles

作者：John J. Heikkila ^{heikkila@uwaterloo.ca}

关键词：Xenopus ; Amphibian ; Frog ; Molecular chaperone ; Protein aggregation ; Aggresomes ; Proteasomal inhibition ; Metals ; Phylogeny ; Proteotoxic stress

刊名：Comparative Biochemistry and Physiology Part A: Molecular & Integrative Physiology

出版年：2017

7.Reliable Molecular Dynamics: Uncertainty quantification using interval analysis in molecular dynamics simulation

作者：Anh V. Tran ; Yan Wang ; ^{yan.wang@me.gatech.edu} ; ^{prof.yan.wang@gmail.com}

关键词：Molecular dynamics ; Interatomic potential ; Uncertainty quantification ; Interval analysis

刊名：Computational Materials Science

出版年：2017

8.Effect of sulfate anion on the structure and transport properties of seawater: A molecular simulation study

作者：Shigeki Matsunaga ^{matsu@nagaoka-ct.ac.jp}

关键词：Sulfate anion ; Seawater ; Transport properties ; Molecular dynamics ; Complex formation

刊名：Journal of Molecular Liquids

出版年：2017

9.Structural pierce into molecular mechanism underlying Clostridium perfringens Epsilon toxin function

作者：Saeed Khalili^a ; Abolfazl Jahangiri^a ; Zahra Sadat Hashemi^b ; Bahman Khalesi^c ; Maysam Mard-Soltani^d ; Jafar Amani^a ; ^{jafar.amani@gmail.com}

关键词：Clostridium perfringens ; Epsilon toxin ; Structure modeling ; Molecular dynamics ; Protein docking

刊名：Toxicon

出版年：2017

10.Molecular dynamics study of 2,2′-difurylmethane and n-propanol binary mixture

作者：Otsile William Kgagodi ; ^{otsile.kgagodi@studentmail.biust.ac.bw} ; Foster Mbaiwa

关键词：Molecular dynamics simulation ; n-Propanol ; 2 ; 2&prime ; -difurylmethane ; Binary mixture ; Excess molar volume ; Radial distribution function

刊名：Journal of Molecular Liquids

出版年：2017

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