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Water-in-salt electrolytes are an appealing option for future electrochemical energy storage devices due to their safety and low toxicity. However, the physicochemical interactions occurring at the interface between the electrode and the water-in-salt electrolyte are not yet fully understood. Here, via in situ Raman spectroscopy and molecular dynamics simulations, we investigate the electrical double-layer structure occurring at the interface between a water-in-salt electrolyte and an Au(111) electrode. We demonstrate that most interfacial water molecules are bound with lithium ions and have zero, one, or two hydrogen bonds to feature three hydroxyl stretching bands. Moreover, the accumulation of lithium ions on the electrode surface at large negative polarizations reduces the interfacial field to induce an unusual “hydrogen-up” structure of interfacial water and blue shift of the hydroxyl stretching frequencies. These physicochemical behaviours are quantitatively different from aqueous electrolyte solutions with lower concentrations. This atomistic understanding of the double-layer structure provides key insights for designing future aqueous electrolytes for electrochemical energy storage devices.
Water-in-salt electrolytes can be useful for future electrochemical energy storage systems. Here, the authors investigate the potential-dependent double-layer structures at the interface between a gold electrode and a highly concentrated aqueous electrolyte solution via in situ Raman measurements.

Nature communications, 2022-09, Vol.13 (1), p.5330-5330, Article 5330

Unconventional interfacial water structure of highly concentrated aqueous electrolytes at negative electrode polarizations

AbstractThe impact of the ravages of COVID-19 on people's lives is obvious, and the development of novel potential inhibitors against SARS-CoV-2 main protease (Mpro), which has been validated as a potential target for drug design, is urgently needed. This study developed a model named MproI-GEN, which can be used for the de novo design of potential Mpro inhibitors (MproIs) based on deep learning. The model was mainly composed of long-short term memory modules, and the last layer was re-trained with transfer learning. The validity (0.9248), novelty (0.9668), and uniqueness (0.0652) of the designed potential MproI library (PMproIL) were evaluated, and the results showed that MproI-GEN could be used to design structurally novel and reasonable molecules. Additionally, PMproIL was filtered based on machine learning models and molecular docking. After filtering, the potential MproIs were verified with molecular dynamics simulations to evaluate the binding stability levels of these MproIs and SARS-CoV-2 Mpro, thereby illustrating the inhibitory effects of the potential MproIs against Mpro. Two potential MproIs were proposed in this study. This study provides not only new possibilities for the development of COVID-19 drugs but also a complete pipeline for the discovery of novel lead compounds.

Computers in biology and medicine, 2022-08, Vol.147, p.105728-105728, Article 105728

De Novo design of potential inhibitors against SARS-CoV-2 Mpro

[...]35 best papers have been selected to be published in this special issue of The Visual Computer making the acceptance rate less than 16.4 %. Thank you to the local chairs for the organisation of the conference and to many other people who have contributed to make this event a success. International Program Committee Abdennour El Rhalibi (Liverpool John Moores University, UK) Ahmad Nasri (American University of Beirut, Lebanon) Alexander Pasko (Bournemouth University, UK) Alexei Sourin (NTU, Singapore) Alfred Bruckstein (Technion, Israel) Arjan Egges (Utrecht University, Netherlands) Arjan Kuijper (Fraunhofer IGD & TU Darmstadt, Germany) Beat Bruderlin (TU-Ilmenau, Germany) Beatriz Sousa-Santos (Universidade de Aveiro, Portugal) Bedrich Benes (Purdue University, USA) Bernd Bickel (Disney Research Zurich, Switzerland) Bodo Rosenhahn (Leibniz Universität Hannover, Germany) Christian Dick (TUM, Germany) Christian Heipke (Leibniz Universität Hannover, Germany) Daniel Thalmann (NTU, Singapore) Daniel Weiskopf (University of Stuttgart, Germany) Daniele Panozzo (ETH Zurich, Switzerland) Darren Cosker (University of Bath, UK) Dennis Allerkamp (Robert Bosch Car Multimedia GmbH, Germany) Dimitris Metaxas (Rutgers University, USA) Eduard Gröller (Technische Universität Wien, Austria) Enhua Wu (University of Macao & ISCAS, China) Enrico Gobbetti (CRS4, Italy) Enrico Puppo (University of Genova, Italy) Ergun Akleman (TAMU, USA) Filip Sadlo (University of Stuttgart, Germany) Franz-Erich Wolter (Leibniz Universität Hannover) Frederic Leymarie (Goldsmiths, University of London, UK) Gabriel Zachmann (Clausthal University, Germany) George Papagiannakis (University of Crete, Greece) Georgios Sakas (Darmstadt University of Technology, Germany) Giuseppe Patane (CNR IMATI, Italy) Guido Böttcher (Germany) Guido Brunnett (TU-Chemnitz, Germany) Gustavo Patow (Universitat de Girona, Spain) Hanqiu Sun (The Chinese University of Hong Kong, China) Hans Hagen (University of Kaiserslautern, Germany) Heinrich Mueller (University of Dortmund, Germany) Holger Blume (IMS, Leibniz Universität Hannover, Germany) Holger Theisel (University Magdeburg, Germany) Holly Rushmeier (Yale, USA) Hong Qin (Stony Brook University, USA) Horace Ip (City University of Hong Kong, China) Hyewon Seo (University of Strasbourg, France) Hyun S. Yang (AIMLab, KAIST, Korea) Hyungseok Kim (Konkuk University, Korea) Ingrid Hotz (Zuse-Institut Berlin, Germany) Ioannis Emiris (University of Athens, Greece) Ioannis Fudos (University of Ioannina, Greece) Jan Bender (TU Darmstadt, Germany) Jian Zhang (Bournemouth University, UK) Jianmin Zheng (NTU, Singapore) Jinman Kim (University of Sydney, Australia) Joaquim Jorge (INESC, Portugal) Johannes Kopf (Microsoft, USA) John Keyser (TAMU, USA) Jun Wang (Leica Geosystems Inc., USA) Junsong Yuan (NTU, Singapore) Junyong Noh (KAIST, Korea) Kadi Bouatouch (University of Rennes 1, France) Kartic Subr (Disney Research, UK) Kenji Shimada (Carnegie Mellon University, USA) Kenny Mitchell (Disney Research, UK) Konrad Polthier (Freie Universität Berlin, Germany) Kun Zhou (Zhejiang University, China) Kwang Hee Ko (GIST, Korea) Lars Linsen (Jacobs University Bremen, Germany) Leila De Floriani (University of Genova, Italy) Ligang Liu (Zhejiang University, China) Manuel Oliveira (UFRGS, Brazil) Marc Stamminger (Friedrich-Alexander-Universitaet Erlangen-Nürnberg, Germany) Marcelo Walter (UFRGS, Brazil) Marcus Magnor (TU Braunschweig, Germany) Marius Preda (Institut Telecom&Management SudParis, France) Martin Reuter (MIT, USA) Martin Rumpf (University Bonn, Germany) Mateu Sbert (University of Girona, Spain) Mathias Paulin (Universite Paul Sabatier, France) Matthias Teschner (University of Freiburg, Germany) Matthias Zwicker (University of Bern, Switzerland) Michael Doggett (Lund University, Sweden) Michael Rohs (Leibniz Universität Hannover, Germany) Michael Wimmer (Vienna University of Technology, Austria) Monika Sester (Leibniz Universität Hannover, Germany) Nadia Magnenat-Thalmann (University of Geneva, Switzerland; NTU, Singapore) Nicholas Patrikalakis (MIT, USA) Nickolas Sapidis (University of the Aegean, Greece) Nicolas Pronost (Universiteit Utrecht, Netherlands) Niloy Mitra (University College London, UK) Nils Thurey (ScanlineVFX GmbH, Germany) Norman Badler (University of Pennsylvania, USA) Olga Sourina (NTU, Singapore) Panagiotis Kaklis (National Technical University of Athens, Greece) Parag Chaudhuri (IIT Bombay, India) Peer-Timo Bremer (Lawrence Livermore National Laboratory, USA) Ping Tan (National University of Singapore, Singapore) Prem Kalra (IIT Delhi, India) Qunsheng Peng (Zhejiang University, China) Rae Earnshaw (University of Bradford, UK) Roberto Grosso (Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany) Rüdiger Westermann (TUM, Germany) Rynson Lau (City University of Hong Kong, China) Sabine Coquillart (INRIA, France) Scott Schaefer (Texas A&M University, USA) Selim Balcisoy (Sabanci University, Turkey) Shi-Min Hu (Tsinghua University, China) Soraia Musse (PUCRS, Brazil) Stefan Bruckner (Vienna University of Technology, Austria) Stefanie Hahmann (Grenoble Institute of Technology, France) Sudhir Mudur (Concordia University, Canada) Takashi Maekawa (MIT, USA) Taku Komura (University of Edinburgh, UK) Theoharis Theoharis (NTNU, Norway and University of Athens) Thomas Ertl (Universität Stuttgart, Germany) Tien-Tsin Wong (City University of Hong Kong, China) Timo Ropinski (Linköping University, Sweden) Tobias Ritschel (MPI, Germany) Tolga Capin (Bilkent University, Turkey) Torsten Kuhlen (RWTH Aachen University, Germany) Vaclav Skala (University of West Bohemia, Czech Republic) Victor Ostromoukhov (University of Montreal, France) Vladlen Koltun (Stanford University, USA) Weisi Lin (NTU, Singapore) Wonjoon Cho (MIT, USA) Wonsook Lee (University of Ottawa, Canada) Yiorgos Chrysanthou (University of Cyprus, Cyprus) Zerrin Yumak (NTU, Singapore) Zhigeng Pan (Hangzhou Normal University, China) Zhiyong Huang (Agency for Science, Technology and Research, Singapore) External reviewers Adrien Gruson; Alessandro Artusi; Alexey Karimov; Alina Kuznetsova; Alistair Mcewan; Andrea Bönsch; Andrea Brambilla; Andreas Tarnowski; Andreas Vasilakis; Angelos Mantzaflaris; Anna Wawrzinek; Anton Bardera; Arne Ehlers; Arthur Niswar; Ashnil Kumar; Avishek Saha; Benjamin Berger; Bernardo Henz; Billy Clack; Bin Sheng; Bin Weng; Brian Summa; Bruno Araujo; Burkhard Wuensche; Carlos Vanegas; Cathy Ennis; Cédric Fleury; Chen Huang; Christian Pagot; Christian Schumacher; Christian Siegl; Christoph von Tycowicz; Claus Scheiblauer; Crispin Deul; Daniel Jönsson; Daniel Kauker; Daniel Miller; Donghui Han; Ekrem Serin; Elias Xidias; Eric Guérin; Erik Soltow; Esteban Clua; Fanglue Zhang; Faniry Harijaona Razafindrazaka; Fatemeh Cheraghchi; Filipe Miguel Maria Marreiros; Flavien Picon; Florian Baumann; Frederic Cordier; Funda Durupinar; Gang Yu; Gokcen Cimen; Guido Reina; Günther Greiner; Haixia Zheng; Hanno Ackermann; He Wang; Hermann Pflueger; Hong Thai Nguyen; Hongxin Zhang; Hongxing Wang; Hui Liang; Ignacio Dorado; Ismail Kazmi; James Andrews; James Huang; Jens Cornelis; Jerry Talton; Jian Chang; Jian Cheng; Jian Zhu; Jiazhou Chen; Jingjing Meng; Jinhui Yu; Joaquim Madeira; Joel Kronander; Johanna Schmidt; Johannes Sorger; Jon Hasselgren; Julio Jacques Junior; Juraj Vanek; Kai Ruhl; Kamer Ali Yuksel; Kang Hoon Lee; Károly Zsolnai; Karsten Klein; Kin Chung Kwan; Konstantin Poelke; Kostas Rapantzikos; László Szécsi; Leandro Dihl; Liang Tao; Liang Zhang; Libor Vasa; Liming Zhao; Lin Zhong; Lorenz Rogge; Lu Dong; Luiz Figueiredo; Luoting Fu; Mabaran Rajaraman; Marcel Hlawatsch; Martin Falk; Martin Hoßbach; Martin Ilcik; Matthias Becker; Matthias Bernhard; Matthias Keil; Maximilian Müller; Michael Jones; Michael Martinek; Michael Zollhöfer; Mickaël Ribardiere; Mohamed Radwan; Mubbasir Kapadia; Myung Geol Choi; Nathan Carr; Niels Nijdam; Niloo Aghayan; Oleg Fryazinov; Ondrej Stava; Panayiotis Charalambous; Paola Magillo; Patricio Simari; Paulo Dias; Pei Dong; Per Ganestam; Peter Mindek; Pierre-Alain Fayolle; Ping Li; Qiang Dai; Qiong Zhao; Quirin Meyer; Radomir Mech; Rasmus Barringer; Ricardo Jota; Richard Li; Roger Blanco Ribera; Rosalia Schneider; Rossana Baptista Queiroz; Rubén García; Rudolf Netzel; Ruoguan Huang; S Liu; Sadaf Arezoomand; Saket Patkar; Scott Kulp; Sebastian Freitag; Sebastian Lipponer; Seyed Mehdi Moghadas; Shengfeng He; Sheng-Jie Luo; Shihui Guo; Sofia Kyratzi; Soji Yamakawa; Song-Hai Zhang; Soren Pirk; Spyros Vosinakis; Stefan Ohrhallinger; Stefan W. von Deylen; Stefan Zerbst; Stephan Wenger; Sujin Philip; Tao Chen; Thomas Auzinger; Thomas Ortner; Tim Foley; Tobias Isenberg; Tobias Martin; Tom Cai; Tom Kühnert; Ufuk Celikcan; Vassilis Moulianitis; Vasyl Mykhalchuk; Ved Vyas; Vinicius Azevedo; Vinícius Cassol; Wenxi Li; Wenxi Liu; Wuyao Shen; Xiangyu Mao; Xianying Li; Xiaogang Jin; Xin Jin; Yeongho Seol; Ying Cao; Yongwei Nie; Youquan Liu; Yuanzhang Chang; Yuen Law; Yvonne Jung; Zhiping Luo

The Visual computer, 2013-06, Vol.29 (6-8), p.469-471

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Unconventional interfacial water structure of highly concentrated aqueous electrolytes at negative electrode polarizations

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De Novo design of potential inhibitors against SARS-CoV-2 Mpro

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