Theoretical study on prismatic (N6)n (n=16–35) molecules (English)
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In:
Journal of Molecular Graphics and Modelling
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96
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2019
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ISSN:
- Article (Journal) / Electronic Resource
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Title:Theoretical study on prismatic (N6)n (n=16–35) molecules
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Contributors:
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Published in:
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Publisher:
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Publication date:2019-12-04
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 96
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Complexation of peptide epitopes with G4-PAMAM dendrimer through ligand diffusion molecular dynamic simulationsBello, Martiniano / Rodríguez-Fonseca, Rolando Alberto / Correa-Basurto, José et al. | 2019
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A first principles investigation on the influence of transition-metal elements on the structural, mechanical, and anisotropic properties of CaM2Al20 intermetallicsZhang, Xudong / Dong, Tianhui / Ma, He / Li, Dongzhi / Ying, Caihong / Liu, Cong / Wang, Feng et al. | 2019
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Identification of potential platelet-derived growth factor receptor α inhibitors by computational screening and binding simulationsWu, Hairui / Gu, Xi / Li, Jinling / Wang, Mingxing / Li, Yanchun / Yuan, Lei / Wang, Jian / Ma, Enlong et al. | 2019
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Evaluation of consensus scoring methods for AutoDock Vina, smina and idockMasters, Lily / Eagon, Scott / Heying, Michael et al. | 2020
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Ultrasonic waves effect on S-shaped β-amyloids conformational dynamics by non-equilibrium molecular dynamicsMiceli, Marcello / Muscat, Stefano / Morbiducci, Umberto / Cavaglià, Marco / Deriu, Marco Agostino et al. | 2019
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Elucidating the Effect of Static Electric Field on Amyloid Beta 1–42 Supramolecular AssemblyMuscat, S. / Stojceski, F. / Danani, A. et al. | 2020
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A computational study on the role of water and conformational fluctuations in Hsp90 in response to inhibitorsShadrack, Daniel M. / Swai, Hulda S. / Hassanali, Ali et al. | 2019
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Towards chemically accurate QM/MM simulations on GPUsJász, Ádám / Rák, Ádám / Ladjánszki, István / Tornai, Gábor János / Cserey, György et al. | 2020
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The effect of adsorption and grafting on the acidity of [(HSO3)C3C1im]+[Cl]− on the surface of (SiO2)4O2H4 clustersYang, Qiusheng / Yang, Hansen / Ding, Xiaoshu / Xue, Wei / Sun, Shujuan et al. | 2019
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Elucidating the preference of dimeric over monomeric form for thermal stability of Thermus thermophilus isopropylmalate dehydrogenase: A molecular dynamics perspectiveSharma, Reetu / Sagurthi, Someswar Rao / Narahari Sastry, G. et al. | 2020
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Unraveling the sequence of electron flows along the reaction mechanism by quantum topological tools: The 32CA reaction of acetonitrile oxide with 7-bromo-oxanorborn-5-en-2-oneIdrice, Adjieufack Abel / Karelle, Djogang Lucie / Rene Blaise, Lekene Ngouateu / Maraf, Mbah Bake / Cyrille, Nana Nouhou / Alphonse, Emadak / Mbadcam, Ketcha Joseph / Ibrahim, Mbouombouo Ndassa et al. | 2019
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Systematic molecular profiling of inhibitor response to the clinical missense mutations of ErbB family kinases in human gastric cancerDing, Xi / Tong, Cheng / Chen, Rong / Wang, Xi / Gao, Dongyun / Zhu, Lixia et al. | 2019
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Reveal the interaction mechanism of five old drugs targeting VEGFR2 through computational simulationsLv, Yonghui / Wang, Yu / Zheng, Xin / Liang, Guizhao et al. | 2020
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Gas-phase electronic properties of tri-cationic imidazolium-based ionic liquids in comparison with mono- and di-cationic ionic liquidsSoltanabadi, Azim / Bahrami, Maryam et al. | 2019
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A comparative study for the intermediate states of myelin oligodendrocyte glycoprotein in the absence and presence of glycan – A computational approachMathews, Rita / Ramya, L. et al. | 2019
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Editorial Board| 2020
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Molecular modeling assisted identification and biological evaluation of potent cathepsin S inhibitorsAhmad, Sabahuddin / Bhagwati, Sudha / Kumar, Sushil / Banerjee, Dibyendu / Siddiqi, Mohammad Imran et al. | 2019
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A classification model for blood brain barrier penetrationSingh, Manvi / Divakaran, Reshmi / Konda, Leela Sarath Kumar / Kristam, Rajendra et al. | 2019
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Pair interaction energy decomposition analysis (PIEDA) and experimental approaches for investigating water interactions with hydrophilic and hydrophobic membranesMaghami, Mahboobeh / Abdelrasoul, Amira et al. | 2020
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Predictive compression of molecular dynamics trajectoriesDvořák, Jan / Maňák, Martin / Váša, Libor et al. | 2020
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Theoretical study on prismatic (N6)n (n=16–35) moleculesGuo, Qian / He, Bing / Zhou, Hongwei et al. | 2019
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A molecular interaction field describing nonconventional intermolecular interactions and its application to protein–ligand interaction predictionHayakawa, Daichi / Sawada, Nahoko / Watanabe, Yurie / Gouda, Hiroaki et al. | 2019
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Experimental and numerical study of SO2 removal from a CO2/SO2 gas mixture in a Cu-BTC metal organic frameworkWang, H. / Bai, J.Q. / Yin, Y. / Wang, S.F. et al. | 2020
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Elucidation of interaction mechanism of hERG1 potassium channel with scorpion toxins BeKm-1 and BmTx3bGunay, Beril Colak / Yurtsever, Mine / Durdagi, Serdar et al. | 2019
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Optimization of CHARMM force field parameters of a prostate cancer drug enzalutamideBaday, Sefer et al. | 2020
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The effect of calcium binding on the unfolding force of mutated and healthy titin I10 domain: A steered molecular dynamics simulation studyAbidi, Mohadese / Soheilifard, Reza et al. | 2020
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Borophene as an electronic sensor for metronidazole drug: A computational studyXiao, Chi / Ma, Kun / Cai, Guofeng / Zhang, Xinyu / Vessally, Esmail et al. | 2020
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Use of the index of ideality of correlation to improve aquatic solubility modelToropov, Andrey A. / Toropova, Alla P. / Marzo, Marco / Benfenati, Emilio et al. | 2019
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A DFT study of Janus structure of S and Se in HfSSe layered as a promising candidate for electronic devicesBarhoumi, M. / Lazaar, K. / Bouzidi, S. / Said, M. et al. | 2019
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CuN3 doped graphene as an active electrocatalyst for oxygen reduction reaction in fuel cells: A DFT studyMohammadi-rad, Nafiseh / Esrafili, Mehdi D. / Sardroodi, Jaber Jahanbin et al. | 2020