Article
Chemistry, Physical
Jianchuan Liu, Renxi Liu, Yu Cao, Mohan Chen
Summary: This study uses the deep potential molecular dynamics (DPMD) method to simulate the solvation structures of calcium (Ca2+) and magnesium (Mg2+) ions with hydroxide (OH-) ion in water. The study provides new insights into the differences in the solvation structures of Ca2+ and Mg2+ ions in the presence of OH-, showing that OH- has a more significant effect on the solvation structure of Ca2+ compared to Mg2+. In addition, the study reveals the changes in the solvation structure of OH- in the presence of the cations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Physics, Atomic, Molecular & Chemical
Amber A. Flores, Anna Arredondo, Anna J. Corrales, Chloe L. Duvak, Charles L. Mitchell, Oladapo Falokun, Cynthia L. Aguilar, Aram Kim, Bency C. Daniel, H. Derya Karabulut, Riccardo Spezia, Laurence A. Angel
Summary: This study investigated the dissociation of negatively-charged ternary complexes using energy-resolved threshold collision-induced dissociation (TCID) method. Molecular modeling and statistical mechanics thermal corrections were applied to analyze the thermodynamics of the reactions and compare the effectiveness of different metal ion tags in protein purification.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2022)
Article
Physics, Atomic, Molecular & Chemical
Fan Yang, Rebecca Coates, Georgia C. Boles, P. B. Armentrout
Summary: Experimental hydration energies of Mn2+(H2O)(x) complexes (x=4-9) were determined using threshold collision-induced dissociation (TCID) with Xe. The results were compared with theoretical values, showing reasonable agreement.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2021)
Article
Biotechnology & Applied Microbiology
Neeraj Nainwal, Tejas Chirmade, Kayanat Gani, Sunil Rana, Rahul Bhambure
Summary: Disulfide bond formation is crucial for recombinant protein therapeutics, and its formation is the rate-limiting step in in vitro refolding of antibody fragments. This study used mass spectrometry to map the intra and inter-chain disulfide bonds in in vitro refolded antibody fragments. The results were confirmed by other methods, providing an effective approach for mapping disulfide linkages in biosimilar therapeutic proteins.
BIOCHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Ana Isabel Lozano, Sarvesh Kumar, Boutheina Kerkeni, Gustavo Garcia, Paulo Limao-Vieira
Summary: In this study, negative ion formation from electron transfer processes mediated by neutral potassium atom collisions with neutral methanol molecules was comprehensively investigated using experimental and theoretical methodologies. The experimental results showed that negative ions mainly included CH3O-, OH-, and O-, with a strong dependence on collision energy. The energy loss spectrum of potassium cation in the forward scattering direction also revealed features related to the accessible electronic states during the collision events.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Inorganic & Nuclear
Andrea R. Aguirre, Gabrieli L. Parrilha, Sonia R. W. Louro, Odivaldo C. Alves, Renata Diniz, Fabricio Durval, Willian Rocha, Heloisa Beraldo
Summary: Complexes [Cu(ATPh)(2)]center dot H2O (1) and [Zn(ATPh)(2)] (2) were synthesized using HATPh. The EPR parameters of complex (1) indicate a nearly square planar geometry with two nitrogen and two sulfur donor atoms. The first excited state of complex (1) is non-emissive due to quenching by the paramagnetic copper(II) ion. Complex (2) exhibits a distorted tetrahedral arrangement, and its emission is attributed to anthracene. The fluorescence efficiency of complex (2) is higher than that of the free ligand.
Correction
Chemistry, Physical
Wolfram W. W. Rudolph, Cory C. C. Pye
Summary: This study provides a correction for the investigation on zinc hydration in aqueous solution using Raman spectroscopy and ab initio molecular orbital calculations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Optics
C. X. Song, S. J. Wu, K. Wang, X. M. Zhang, R. Si, C. Y. Chen
Summary: In this study, multiconfiguration Dirac-Hartree-Fock and relativistic configuration-interaction calculations were performed to investigate the excited energy levels and radiative lifetimes of Pd- and Pt-. The results showed good agreement with experimental data.
Article
Chemistry, Physical
Xiaohui Zong, Mengyuan Cheng, Yuanyuan Zhao, Yongqing Qiu
Summary: The proton dissociation property and chemical stability of precisely sulfonated polyethylene, p21SA, were investigated using theoretical calculations. The results showed that p21SA exhibited good proton dissociation and folded structure, leading to its outstanding proton conductivity. The weakest bond in the p21SA backbone was found to be the C-S bond. The most favorable degradation routes involved H atom abstraction followed by C-S bond scission.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Biochemical Research Methods
Neven N. Mikawy, H. A. Roy, E. Israel, L. A. Hamlow, Y. Zhu, G. Berden, J. Oomens, C. E. Frieler, M. T. Rodgers
Summary: This study investigates the effects of 5-halogenation of uracil on the structures and glycosidic bond stabilities of protonated uridine nucleoside analogues using tandem mass spectrometry and computational methods. The results show that 5-halogenation influences the structures and stability of the nucleoside analogues, and the extent of protonation-induced tautomerization decreases with the size of the halogen substituent, indicating enhanced glycosidic bond stability.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2022)
Article
Multidisciplinary Sciences
Anna J. Corrales, Anna V. Arredondo, Amber A. Flores, Chloe L. Duvak, Charles L. Mitchell, Riccardo Spezia, Laurence A. Angel
Summary: This article describes an experimental protocol using ES-IM-MS and TCID to measure the thermochemistry of the dissociation of a specific ternary complex, with the competitive TCID method used to determine the reaction threshold energy related to 0 K enthalpy.
JOVE-JOURNAL OF VISUALIZED EXPERIMENTS
(2022)
Article
Physics, Atomic, Molecular & Chemical
Kwabena N. Senyah, Perfect Asare, Jonathan D. Wilcox, Federica Angiolari, Riccardo Spezia, Laurence A. Angel
Summary: A study on the competitive threshold collision-induced dissociation (TCID) of the ternary complex [amb5+Zn(II)+ NTA] was conducted using TWIMMS. The reaction cross sections were calculated as a function of center-of-mass collision energy at different pressures of argon collision gas. Molecular modeling and molecular dynamics simulations were used to determine the low-energy conformers and the gas-phase Zn(II) affinity scale for the amb5 peptides.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2023)
Article
Biochemical Research Methods
Arnold Steckel, Agnes Revesz, David Papp, Katalin Uray, Laszlo Drahos, Gitta Schlosser
Summary: Tandem mass spectrometry (MS/MS) is crucial for protein identification and quantification in proteomics. This study investigates the characteristics of MS/MS for reliable identification of citrullination, a PTM related to autoimmune diseases and cancer. The findings suggest adjusting collision energy settings and using specific software for accurate identification.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Tapas Ghorui, Amar Hens, Kausikisankar Pramanik
Summary: The mononuclear Zn(II) complexes with nitrogenous ligands showed superior complexing ability, significant color change, and fluorescence enhancement in the presence of Zn2+ ions, making them promising for naked eye detection. The ligands also exhibited sensing properties depending on the nature of the substituent. The fluorescent probes incorporating electron-excess and electron-deficient domains provided controlled ligand-centered fluorescence properties.
INORGANICA CHIMICA ACTA
(2021)
Article
Chemistry, Physical
Cuihong Zhang, Xiaoxiao Lin, Xiaofeng Tang, Christa Fittschen, Sebastian Hartweg, Gustavo A. Garcia, Bo Long, Weijun Zhang, Laurent Nahon
Summary: In this study, vacuum ultraviolet photoionization of gas-phase sulfuric acid molecule was investigated using synchrotron radiation-based double imaging photoelectron photoion coincidence spectroscopy, combined with accurate theoretical calculations. The ionization energy and dissociative components of H2SO4 were determined, and formation enthalpies of the species involved were calculated through a thermochemical cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)