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  • 1.
    Corrêa Giron, Carolina
    et al.
    Universidade Federal do Triângulo Mineiro, Departamento de Saúde Coletiva, Rua Vigário Carlos, 38025-350 Uberaba, MG, Brazil. Universidade de São Paulo, Departamento de Ciências Biomoleculares, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Av. café, s/no – campus da USP, BR-14040-903 Ribeirão Preto SP, Brazil.
    Laaksonen, Aatto
    Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Energivetenskap. Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, SE-106 91 Stockholm, Sweden. State Key Laboratory of Materials-Oriented and Chemical Engineering, Nanjing Tech University, Nanjing, 210009, PR China. Centre of Advanced Research in Bionanoconjugates and Biopolymers, Petru Poni Institute of Macromolecular Chemistry, Aleea Grigore Ghica-Voda, 41A, 700487 Iasi, Romania.
    Barroso da Silva, Fernando L.
    Universidade de São Paulo, Departamento de Ciências Biomoleculares, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Av. café, s/no – campus da USP, BR-14040-903 Ribeirão Preto SP, Brazil. Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, NC 27695, United States.
    On the interactions of the receptor-binding domain of SARS-CoV-1 and SARS-CoV-2 spike proteins with monoclonal antibodies and the receptor ACE22020Inngår i: Virus Research, ISSN 0168-1702, E-ISSN 1872-7492, artikkel-id 198021Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    A new betacoronavirus named SARS-CoV-2 has emerged as a new threat to global health and economy. A promising target for both diagnosis and therapeutics treatments of the new disease named COVID-19 is the coronavirus (CoV) spike (S) glycoprotein. By constant-pH Monte Carlo simulations and the PROCEEDpKa method, we have mapped the electrostatic epitopes for four monoclonal antibodies and the angiotensin-converting enzyme 2 (ACE2) on both SARS-CoV-1 and the new SARS-CoV-2 S receptor binding domain (RBD) proteins. We also calculated free energy of interactions and shown that the S RBD proteins from both SARS viruses binds to ACE2 with similar affinities. However, the affinity between the S RBD protein from the new SARS-CoV-2 and ACE2 is higher than for any studied antibody previously found complexed with SARS-CoV-1. Based on physical chemical analysis and free energies estimates, we can shed some light on the involved molecular recognition processes, their clinical aspects, the implications for drug developments, and suggest structural modifications on the CR3022 antibody that would improve its binding affinities for SARS-CoV-2 and contribute to address the ongoing international health crisis.

  • 2.
    Ma, Chunyan
    et al.
    Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Energivetenskap. State Key Laboratory of Material-Oriented Chemical Engineering, Nanjing Tech University, Nanjing, 210009, China.
    Laaksonen, Aatto
    State Key Laboratory of Material-Oriented Chemical Engineering, Nanjing Tech University, Nanjing, 210009, China. Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, Stockholm, Sweden. Department of Chemistry-Ångström Laboratory, Uppsala University, Uppsala, Sweden. Centre of Advanced Research in Bionanoconjugates and Biopolymers, Petru Poni Institute of Macromolecular Chemistry Aleea Grigore Ghica-Voda, Iasi, Romania.
    Liu, Chang
    State Key Laboratory of Material-Oriented Chemical Engineering, Nanjing Tech University, Nanjing, China.
    Lu, Xiaohua
    State Key Laboratory of Material-Oriented Chemical Engineering, Nanjing Tech University.
    Ji, Xiaoyan
    Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Energivetenskap. State Key Laboratory of Material-Oriented Chemical Engineering, Nanjing Tech University, Nanjing, China.
    The peculiar effect of water on ionic liquids and deep eutectic solvents.2018Inngår i: Chemical Society Reviews, ISSN 0306-0012, Vol. 47, nr 23, s. 8685-8720Artikkel, forskningsoversikt (Fagfellevurdert)
    Abstract [en]

    Ionic liquids (ILs) and deep eutectic solvents (DESs) have been suggested as eco-friendly alternatives to organic solvents. A trace amount of water is often unavoidable as impurity, and water is also added on purpose to reduce their problematically high viscosity and lower their high price. Understanding the distinct effects of water on the properties of ILs/DESs is highly important. In this review, we collect published experimental and theoretical results for IL/DES-H2O systems at varied water concentrations and analyze them. Results from mechanistic studies, thermodynamic modelling and advanced experiments are collected and critically discussed. Six commonly studied IL/DES-H2O systems were selected to map experimental observations onto microscopic results obtained in mechanistic studies. A great variety of distinct contours of the excess properties can be observed over the entire compositional range, indicating that the properties of IL/DES-H2O systems are highly unpredictable. Mechanistic studies clearly demonstrate that the added H2O rapidly changes the heterogeneous 3D structures of pure ILs/DESs, leading to very different properties and behaviour. There are similarities between aqueous electrolytes and IL/DES solutions but the bulky and asymmetric organic cations in ILs/DESs do not conform to the standard salt dissolution and hydration concepts. Thermodynamic modelling previously assumes ILs/DESs to be either a neutral ion-pair or completely dissociated ions, neglecting specific ion hydration effects. A new conceptual framework is suggested for thermodynamic modelling of IL/DES-H2O binary systems to enable new technologies for their practical applications.

  • 3.
    Wang, Yong-Lei
    et al.
    Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, SE-106 91 Stockholm, Sweden.
    Li, Bin
    School of Chemical Engineering and Technology, Sun Yat-sen University, Zhuhai 519082, P. R. China.
    Sarman, Sten
    Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, SE-106 91 Stockholm, Sweden.
    Mocci, Francesca
    Department of Chemical and Geological Sciences, University of Cagliari, I-09042 Monserrato, Italy.
    Lu, Zhong-Yuan
    State Key Laboratory of Supramolecular Structure and Materials, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China.
    Yuan, Jiayin
    Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, SE-106 91 Stockholm, Sweden.
    Laaksonen, Aatto
    Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Energivetenskap. Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, SE-106 91 Stockholm, Sweden. State Key Laboratory of Materials-Oriented and Chemical Engineering, Nanjing Tech University, Nanjing 210009, P. R. China. Centre of Advanced Research in Bionanoconjugates and Biopolymers, Petru Poni Institute of Macromolecular Chemistry, 700487 Iasi, Romania.
    Fayer, Michael D.
    Department of Chemistry, Stanford University, Stanford, California 94305, United States.
    Microstructural and Dynamical Heterogeneities in Ionic Liquids2020Inngår i: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890Artikkel, forskningsoversikt (Fagfellevurdert)
    Abstract [en]

    Ionic liquids (ILs) are a special category of molten salts solely composed of ions with varied molecular symmetry and charge delocalization. The versatility in combining varied cation–anion moieties and in functionalizing ions with different atoms and molecular groups contributes to their peculiar interactions ranging from weak isotropic associations to strong, specific, and anisotropic forces. A delicate interplay among intra- and intermolecular interactions facilitates the formation of heterogeneous microstructures and liquid morphologies, which further contributes to their striking dynamical properties. Microstructural and dynamical heterogeneities of ILs lead to their multifaceted properties described by an inherent designer feature, which makes ILs important candidates for novel solvents, electrolytes, and functional materials in academia and industrial applications. Due to a massive number of combinations of ion pairs with ion species having distinct molecular structures and IL mixtures containing varied molecular solvents, a comprehensive understanding of their hierarchical structural and dynamical quantities is of great significance for a rational selection of ILs with appropriate properties and thereafter advancing their macroscopic functionalities in applications. In this review, we comprehensively trace recent advances in understanding delicate interplay of strong and weak interactions that underpin their complex phase behaviors with a particular emphasis on understanding heterogeneous microstructures and dynamics of ILs in bulk liquids, in mixtures with cosolvents, and in interfacial regions.

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