Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields (English)
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In:
Chemical Science
;
9
, 4
;
956-972
;
2018
- Article (Journal) / Electronic Resource
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Title:Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
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Contributors:Lagardère, Loui ( author ) / Jolly, Luc-Henri ( author ) / Lipparini, Filippo ( author ) / Aviat, Félix ( author ) / Stamm, Benjamin ( author ) / Jing, Zhifeng F. ( author ) / Harger, Matthew ( author ) / Torabifard, Hedieh ( author ) / Cisneros, G. André ( author ) / Schnieders, Michael J. ( author )
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Published in:Chemical Science ; 9, 4 ; 956-972
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Publisher:
- New search for: The Royal Society of Chemistry
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Publication date:2018-01-24
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Size:17 pages
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ISSN:
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Coden:
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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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Source:
Table of contents – Volume 9, Issue 4
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.
- 779
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Front cover| 2018
- 780
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Inside front cover| 2018
- 781
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Contents list| 2018
- 790
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Advances in targeting the folate receptor in the treatment/imaging of cancersFernández, Marco / Javaid, Faiza / Chudasama, Vijay et al. | 2018
- 811
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Surface-immobilized and self-shaped DNA hydrogels and their application in biosensingMao, Xiaoxia / Chen, Guifang / Wang, Zihan / Zhang, Yuanguang / Zhu, Xiaoli / Li, Genxi et al. | 2018
- 819
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Supramolecular assemblies of a nitrogen-embedded buckybowl dimer with C60Yokoi, Hiroki / Hiroto, Satoru / Sakamaki, Daisuke / Seki, Shu / Shinokubo, Hiroshi et al. | 2018
- 825
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Efficient prediction of reaction paths through molecular graph and reaction network analysisKim, Yeonjoon / Kim, Jin Woo / Kim, Zeehyo / Kim, Woo Youn et al. | 2018
- 836
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Quantum optical emulation of molecular vibronic spectroscopy using a trapped-ion deviceShen, Yangchao / Lu, Yao / Zhang, Kuan / Zhang, Junhua / Zhang, Shuaining / Huh, Joonsuk / Kim, Kihwan et al. | 2018
- 841
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A three-in-one-bullet for oesophageal cancer: replication fork collapse, spindle attachment failure and enhanced radiosensitivity generated by a ruthenium(ii) metallo-intercalatorGill, Martin R. / Jarman, Paul J. / Halder, Swagata / Walker, Michael G. / Saeed, Hiwa K. / Thomas, Jim A. / Smythe, Carl / Ramadan, Kristijan / Vallis, Katherine A. et al. | 2018
- 850
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Cost-effective 17O enrichment and NMR spectroscopy of mixed-metal terephthalate metal–organic frameworksBignami, Giulia P. M. / Davis, Zachary H. / Dawson, Daniel M. / Morris, Samuel A. / Russell, Samantha E. / McKay, David / Parke, Richard E. / Iuga, Dinu / Morris, Russell E. / Ashbrook, Sharon E. et al. | 2018
- 860
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Excited state electron and energy relays in supramolecular dinuclear complexes revealed by ultrafast optical and X-ray transient absorption spectroscopyHayes, Dugan / Kohler, Lar / Hadt, Ryan G. / Zhang, Xiaoyi / Liu, Cunming / Mulfort, Karen L. / Chen, Lin X. et al. | 2018
- 876
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Models for aerobic carbon monoxide dehydrogenase: synthesis, characterization and reactivity of paramagnetic MoVO(μ-S)CuI complexesGourlay, Craig / Nielsen, David J. / Evans, David J. / White, Jonathan M. / Young, Charles G. et al. | 2018
- 889
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Molecular cage-bridged plasmonic structures with well-defined nanogaps as well as the capability of reversible and selective guest trappingWang, Chen / Tian, Li / Zhu, Wei / Wang, Shiqiang / Gao, Ning / Zhou, Kang / Yin, Xianpeng / Zhang, Wanlin / Zhao, Liang / Li, Guangtao et al. | 2018
- 896
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Peptide nucleic acid-templated selenocystine–selenoester ligation enables rapid miRNA detectionSayers, Jessica / Payne, Richard J. / Winssinger, Nicola et al. | 2018
- 904
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Ni-catalysed regioselective 1,2-diarylation of unactivated olefins by stabilizing Heck intermediates as pyridylsilyl-coordinated transient metallacyclesThapa, Surendra / Dhungana, Roshan K. / Magar, Rajani Thapa / Shrestha, Bijay / KC, Shekhar / Giri, Ramesh et al. | 2018
- 910
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Deciphering the incognito role of water in a light driven proton coupled electron transfer processThiyagarajan, Senthil Kumar / Suresh, Raghupathy / Ramanan, Vadivel / Ramamurthy, Perumal et al. | 2018
- 922
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Synthesis and electrokinetics of cationic spherical nanoparticles in salt-free non-polar mediaSmith, Gregory N. / Mears, Laura L. E. / Rogers, Sarah E. / Armes, Steven P. et al. | 2018
- 935
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Organocatalytic nitrenoid transfer: metal-free selective intermolecular C(sp3)–H amination catalyzed by an iminium saltCombee, Logan A. / Raya, Balaram / Wang, Daoyong / Hilinski, Michael K. et al. | 2018
- 940
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Dye-sensitized electron transfer from TiO2 to oxidized triphenylamines that follows first-order kineticsDiMarco, Brian N. / Troian-Gautier, Ludovic / Sampaio, Renato N. / Meyer, Gerald J. et al. | 2018
- 950
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Enhancing the stability and porosity of penetrated metal–organic frameworks through the insertion of coordination sitesFeng, Rui / Jia, Yan-Yuan / Li, Zhao-Yang / Chang, Ze / Bu, Xian-He et al. | 2018
- 956
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Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fieldsLagardère, Loui / Jolly, Luc-Henri / Lipparini, Filippo / Aviat, Félix / Stamm, Benjamin / Jing, Zhifeng F. / Harger, Matthew / Torabifard, Hedieh / Cisneros, G. André / Schnieders, Michael J. et al. | 2018
- 973
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Cobalt-catalyzed regioselective stereoconvergent Markovnikov 1,2-hydrosilylation of conjugated dienesSang, Hui Leng / Yu, Songjie / Ge, Shaozhong et al. | 2018
- 979
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Design of DNA nanostructure-based interfacial probes for the electrochemical detection of nucleic acids directly in whole bloodLi, Chao / Hu, Xiaolu / Lu, Jianyang / Mao, Xiaoxia / Xiang, Yang / Shu, Yongqian / Li, Genxi et al. | 2018
- 985
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Rh(iii)-catalyzed regioselective intermolecular N-methylene Csp3–H bond carbenoid insertionXie, Haisheng / Ye, Zongren / Ke, Zhuofeng / Lan, Jianyong / Jiang, Huanfeng / Zeng, Wei et al. | 2018
- 990
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Are multiple oxygen species selective in ethylene epoxidation on silver?Carbonio, Emilia A. / Rocha, Tulio C. R. / Klyushin, Alexander Yu. / Píš, Igor / Magnano, Elena / Nappini, Silvia / Piccinin, Simone / Knop-Gericke, Axel / Schlögl, Robert / Jones, Travis E. et al. | 2018
- 999
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Nitric oxide activatable photosensitizer accompanying extremely elevated two-photon absorption for efficient fluorescence imaging and photodynamic therapyHu, Wenbo / Xie, Meng / Zhao, Hui / Tang, Yufu / Yao, Song / He, Tingchao / Ye, Chuanxiang / Wang, Qi / Lu, Xiaomei / Huang, Wei et al. | 2018
- 1006
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A simple route to highly active single-enzyme nanogelsBeloqui, Ana / Kobitski, Andrei Yu / Nienhaus, Gerd Ulrich / Delaittre, Guillaume et al. | 2018
- 1014
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Designing interactions by control of protein–ligand complex conformation: tuning arginine–arene interaction geometry for enhanced electrostatic protein–ligand interactionsNoresson, A.-L. / Aurelius, O. / Öberg, C. T. / Engström, O. / Sundin, A. P. / Håkansson, M. / Stenström, O. / Akke, M. / Logan, D. T. / Leffler, H. et al. | 2018
- 1022
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Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structureDavies, Daniel W. / Butler, Keith T. / Skelton, Jonathan M. / Xie, Congwei / Oganov, Artem R. / Walsh, Aron et al. | 2018
- 1031
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Synthesis of Os(ii)–Re(i)–Ru(ii) hetero-trinuclear complexes and their photophysical properties and photocatalytic abilitiesYamazaki, Yasuomi / Ishitani, Osamu et al. | 2018
- 1042
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Enantioselective cellular localisation of europium(iii) coordination complexesFrawley, Andrew T. / Linford, Holly V. / Starck, Matthieu / Pal, Robert / Parker, David et al. | 2018
- 1050
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Binding of anions in triply interlocked coordination catenanes and dynamic allostery for dehalogenation reactionsYang, Linlin / Jing, Xu / An, Bowen / He, Cheng / Yang, Yang / Duan, Chunying et al. | 2018
- 1058
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Mechanistic insights into boron-catalysed direct amidation reactionsArkhipenko, Sergey / Sabatini, Marco T. / Batsanov, Andrei S. / Karaluka, Valerija / Sheppard, Tom D. / Rzepa, Henry S. / Whiting, Andrew et al. | 2018
- 1073
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Inside back cover| 2018
- 1074
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Back cover| 2018