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GPU-accelerated analysis and visualization of large structures solved by molecular dynamics flexible fitting

Faraday Disc. - 4 hours 21 min ago
Faraday Discuss., 2014, 169,265-283
DOI: 10.1039/C4FD00005F, PaperJohn E. Stone, Ryan McGreevy, Barry Isralewitz, Klaus Schulten
The content of this RSS Feed (c) The Royal Society of Chemistry

Haptic-driven, interactive drug design: implementing a GPU-based approach to evaluate the induced fit effect

Faraday Disc. - 4 hours 21 min ago
Faraday Discuss., 2014, 169,323-342
DOI: 10.1039/C3FD00139C, PaperAthanasios Anthopoulos, Gaia Pasqualetto, Ian Grimstead, Andrea Brancale
The content of this RSS Feed (c) The Royal Society of Chemistry

NRas slows the rate at which a model lipid bilayer phase separates

Faraday Disc. - 4 hours 21 min ago
Faraday Discuss., 2014, 169,209-223
DOI: 10.1039/C3FD00131H, PaperOpen Access Open Access Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Elizabeth Jefferys, Mark S. P. Sansom, Philip W. Fowler
The content of this RSS Feed (c) The Royal Society of Chemistry

Methodologies for the analysis of instantaneous lipid diffusion in md simulations of large membrane systems

Faraday Disc. - 4 hours 21 min ago
Faraday Discuss., 2014, 169,455-475
DOI: 10.1039/C3FD00145H, PaperMatthieu Chavent, Tyler Reddy, Joseph Goose, Anna Caroline E. Dahl, John E. Stone, Bruno Jobard, Mark S. P. Sansom
The content of this RSS Feed (c) The Royal Society of Chemistry

Visualising intrinsic disorder and conformational variation in protein ensembles

Faraday Disc. - 4 hours 21 min ago
Faraday Discuss., 2014, 169,179-193
DOI: 10.1039/C3FD00138E, PaperJulian Heinrich, Michael Krone, Sean I. O'Donoghue, Daniel Weiskopf
The content of this RSS Feed (c) The Royal Society of Chemistry

ExaViz: a flexible framework to analyse, steer and interact with molecular dynamics simulations

Faraday Disc. - 4 hours 21 min ago
Faraday Discuss., 2014, 169,119-142
DOI: 10.1039/C3FD00142C, PaperMatthieu Dreher, Jessica Prevoteau-Jonquet, Mikael Trellet, Marc Piuzzi, Marc Baaden, Bruno Raffin, Nicolas Ferey, Sophie Robert, Sebastien Limet
The content of this RSS Feed (c) The Royal Society of Chemistry

Innovative interactive flexible docking method for multi-scale reconstruction elucidates dystrophin molecular assembly

Faraday Disc. - 4 hours 21 min ago
Faraday Discuss., 2014, 169,45-62
DOI: 10.1039/C3FD00134B, PaperA.-E. Molza, N. Ferey, M. Czjzek, E. Le Rumeur, J.-F. Hubert, A. Tek, B. Laurent, M. Baaden, O. Delalande
The content of this RSS Feed (c) The Royal Society of Chemistry

Visualising and controlling the flow in biomolecular systems at and between multiple scales: from atoms to hydrodynamics at different locations in time and space

Faraday Disc. - 4 hours 21 min ago
Faraday Discuss., 2014, 169,285-302
DOI: 10.1039/C3FD00159H, PaperEvgen Pavlov, Makoto Taiji, Arturs Scukins, Anton Markesteijn, Sergey Karabasov, Dmitry Nerukh
The content of this RSS Feed (c) The Royal Society of Chemistry

Out of the active site binding pocket for Carbonic Anhydrase inhibitors

Chem. Commun. - 29 October, 2014 - 15:54
Chem. Commun., 2014, Accepted Manuscript
DOI: 10.1039/C4CC07320G, CommunicationKatia D'Ambrosio, Simone Carradori, Simona Maria Monti, Martina Buonanno, Daniela Secci, Daniela Vullo, Claudiu Supuran, Giuseppina De Simone
A structural study of the adduct which 2-benzylsulfinylbenzoic acid forms with human carbonic anhydrase II is reported, showing a binding mode completely different from any other class of carbonic anhydrase...
The content of this RSS Feed (c) The Royal Society of Chemistry

S-rich single-layered MoS2 nanoplates embedded in N-doped carbon nanofibers: efficient co-electrocatalysts for the hydrogen evolution reaction

Chem. Commun. - 29 October, 2014 - 15:54

Chem. Commun., 2014, Advance Article
DOI: 10.1039/C4CC06480A, CommunicationHan Zhu, MingLiang Du, Ming Zhang, MeiLing Zou, TingTing Yang, ShunLi Wang, JuMing Yao, BaoChun Guo
S-rich MoS2-NCNF hybrid nanomaterials exhibiting extraordinary HER activity were successfully fabricated by combining N-doped carbon nanofibers and single-layered MoS2 nanostructures with abundant edge active sites.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Salt-Enabled Visual Detection of DNA

Chem. Commun. - 29 October, 2014 - 15:54
Chem. Commun., 2014, Accepted Manuscript
DOI: 10.1039/C4CC06536K, CommunicationXilong Wang, Xun Chen, Sha Sun, Feifei Zhang, Jin Zhu
We report herein a label-free, salt-enabled visual detection strategy for DNA, based on the alteration of surface adhesion property for salt solution, which can translate to the change of the...
The content of this RSS Feed (c) The Royal Society of Chemistry

UCST behavior of polyampholytes based on stoichiometric RAFT copolymerization of cationic and anionic monomers

Chem. Commun. - 29 October, 2014 - 15:54
Chem. Commun., 2014, Accepted Manuscript
DOI: 10.1039/C4CC07930B, CommunicationQilu Zhang, Richard Hoogenboom
Polyampholytes with controlled equimolar ratio of charges were synthesized by reversible addition-fragmentation chain transfer (RAFT) copolymerization of cationic and anionic monomers. The resulting charge-neutral polyampholytes exhibit upper critical solution temperature...
The content of this RSS Feed (c) The Royal Society of Chemistry

Cucurbit[8]uril-based stimuli-responsive films as sacrificial layer for preparation of free-standing thin films

Chem. Commun. - 29 October, 2014 - 15:54
Chem. Commun., 2014, Accepted Manuscript
DOI: 10.1039/C4CC07899C, CommunicationDandan Li, Xiachao Chen, Kefeng REN, Jian Ji
A pseudo-polycation was prepared based on the supramolecular cucurbit[8]uril ternary complex. It was then layer-by-layer assembled with poly(acrylic acid) to fabricate a stimuli-responsive film, which exhibited disassemble properties in response...
The content of this RSS Feed (c) The Royal Society of Chemistry

A co-operative Ni/Cu system for Csp-Csp and Csp-Csp2 cross-coupling providing a direct access to unsymmetrical 1,3-diynes and en-ynes

Chem. Commun. - 29 October, 2014 - 15:54
Chem. Commun., 2014, Accepted Manuscript
DOI: 10.1039/C4CC07413K, CommunicationBrindaban Ranu, Nirmalya Mukherjee, Debasish Kundu
An efficient cross coupling of alkynes with alkynyl and alkenyl halides catalyzed by Ni/Cu system without any ligand has been achieved. The reaction is suggested to proceed by Ni(0) catalysis...
The content of this RSS Feed (c) The Royal Society of Chemistry

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