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Study on the Transport Properties of SO2 and NO at the Interface of H2O2 Solutions Using Molecular Dynamics J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-24 Mingqi Lin, Bobing Tian, Ren Huang, Chao Xiao
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A Rationally Designed Synthetic Antiviral Peptide Binder Targeting the Receptor-Binding Domain of SARS-CoV-2 J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-24 Lalita Mohan Behera, Pulkit Kr. Gupta, Manaswini Ghosh, Sucharita Shadangi, Soumendra Rana
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Riboswitch Distribution in the Human Gut Microbiome Reveals Common Metabolite Pathways J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-24 Giulio Quarta, Tamar Schlick
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Unraveling the Photoionization Dynamics of Indole in Aqueous and Ethanol Solutions J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-24 Gaurav Kumar, Michael Kellogg, Shivalee Dey, Thomas A. A. Oliver, Stephen E. Bradforth
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Tunability in 3-Site Electronic Excitation Transfer Dynamics: Insights into the Role of Perturbative Coupling J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-23 Amit Kumar Upadhyay, Karthik Sasihithlu
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How a Single 5 eV Electron Can Induce Double-Strand Breaks in DNA: A Time-Dependent Density Functional Theory Study J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-23 Anil Kumar, Michael D. Sevilla, Leon Sanche
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Solution Ionic Strength Can Modulate Functional Loop Conformations in E. coli Dihydrofolate Reductase J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-23 C. Satheesan Babu, Jih-Ying Chen, Carmay Lim
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Effects of Polarizer–Analyzer Configurations for FTIR Spectroscopy: Implications for Multiple Polarization Algorithms J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-23 Callum Gassner, Ankit Dodla, Aaron Mclean, Sarika Joshi, Magdalena Giergiel, Jitraporn Vongsvivut, Bayden R. Wood
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On the Statistical Mechanics of Mass Accommodation at Liquid–Vapor Interfaces J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-23 Kritanjan Polley, Kevin R. Wilson, David T. Limmer
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Effect of Counterion Size on Knotted Polyelectrolyte Conformations J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-22 Andrea Tagliabue, Cristian Micheletti, Massimo Mella
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Thermal Stability of Protic Ionic Liquids J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-22 Stefan Paporakis, Kenny T.-C. Liu, Stuart J. Brown, Jason B. Harper, Andrew V. Martin, Tamar L. Greaves
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Accelerated Sequence Design of Star Block Copolymers: An Unbiased Exploration Strategy via Fusion of Molecular Dynamics Simulations and Machine Learning J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-22 Jan-Michael Y. Carrillo, Vijith Parambil, Tarak K. Patra, Zhan Chen, Thomas P. Russell, Subramanian K. R. S. Sankaranarayanan, Bobby G. Sumpter, Rohit Batra
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Catalytic Performance in Nitroarene Reduction of Nanocatalyst Based on Noble Metal Nanoparticles Supported on Polymer/s-Layer Protein Hybrids J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-22 Sofia Huggias, María de los Ángeles Serradell, Julio C. Azcárate, Mónica L. Casella, Pablo J. Peruzzo, Patricia A. Bolla
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Direct Measurement of 8OG Syn-Anti Flips in Mutagenic 8OG·A and Long-Range Damage-Dependent Hoogsteen Breathing Dynamics Using 1H CEST NMR J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-22 Stephanie Gu, Hashim M. Al-Hashimi
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Optimal Molecular Dynamics System Size for Increased Precision and Efficiency for Epoxy Materials J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-22 Khatereh Kashmari, Sagar U. Patil, Josh Kemppainen, Gowtham Shankara, Gregory M. Odegard
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Identifying and Assessing Putative Allosteric Sites and Modulators for CXCR4 Predicted through Network Modeling and Site Identification by Ligand Competitive Saturation J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-22 Tugce Inan, Robin Flinko, George K. Lewis, Alexander D. MacKerell, Jr., Ozge Kurkcuoglu
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AC-Modulated XPS Enables to Externally Control the Electrical Field Distributions on Metal Electrode/Ionic Liquid Devices J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-20 Ezgi Kutbay, Suleyman Ince, Sefik Suzer
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Alcohol-Induced Denaturation of Hen Egg White Lysozyme Studied by Infrared, Circular Dichroism, and Small-Angle Neutron Scattering J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-20 Toshiyuki Takamuku, Tomoya Haraguchi, Ryu Sasaki, Yusuke Hozoji, Koichiro Sadakane, Hiroki Iwase
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Ultraviolet Superradiance from Mega-Networks of Tryptophan in Biological Architectures J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-19 N. S. Babcock, G. Montes-Cabrera, K. E. Oberhofer, M. Chergui, G. L. Celardo, P. Kurian
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Low-Frequency Spectra of Hydrated Ionic Liquids with Kosmotropic and Chaotropic Anions J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-19 Maharoof Koyakkat, Tateki Ishida, Kyoko Fujita, Hideaki Shirota
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The Molecular Footprint of Peptides on the Surface of Ultrasmall Gold Nanoparticles (2 nm) Is Governed by Steric Demand J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-19 Lisa-Sofie Wagner, Oleg Prymak, Torsten Schaller, Christine Beuck, Kateryna Loza, Felix Niemeyer, Nina Gumbiowski, Kathrin Kostka, Peter Bayer, Marc Heggen, Cristiano L. P. Oliveira, Matthias Epple
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Removal of Anionic Methyl Orange Dye from Water by Poly[2-methyl-1H-indole] Derivatives: Investigation of Kinetics and Isotherms of Adsorption J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-18 Gulsum S. Usmanova, Lyaysan R. Latypova, Akhat G. Mustafin
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Theory and Examples of Catch Bonds J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-18 Wolfgang Quapp, Josep Maria Bofill
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Raman Characterization of Plastics: A DFT Study of Polystyrene J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-17 Beata Taudul, Frederik Tielens, Monica Calatayud
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Hydrophobic Clusters Regulate Surface Hydration Dynamics of Bacillus subtilis Lipase A J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-16 Afnan M. Jaufer, Adam Bouhadana, Gail E. Fanucci
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Toward Modeling the Structure of Electrolytes at Charged Mineral Interfaces Using Classical Density Functional Theory J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-16 Thomas Petersen
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Excited State Rotational Freedom Impacts Viscosity Sensitivity in Arylcyanoamide Fluorescent Molecular Rotor Dyes J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-16 Rachel S. Ehrlich, Saswata Dasgupta, R. Erin Jessup, Kristine L. Teppang, Alexander L. Shiao, Kun Yong Jeoung, Xuanmin Su, Aashish Shivkumar, Emmanuel A. Theodorakis, Francesco Paesani, Jerry Yang
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Heterogeneous Structure, Mechanisms of Counterion Exchange, and the Spacer Salt Effect in Complex Molten Salt Mixtures Including LaCl3 J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-16 Matthew S. Emerson, Alexander S. Ivanov, Leighanne C. Gallington, Dmitry S. Maltsev, Phillip Halstenberg, Sheng Dai, Santanu Roy, Vyacheslav S. Bryantsev, Claudio J. Margulis
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Correction to “Computational Studies of Lipid Droplets” J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-16 Siyoung Kim, Jessica M. J. Swanson, Gregory A. Voth
After discovering instability in the LD simulation within this publication due to a high Z-to-X dimension ratio, we substitute the ABI, ALD, and ALD/ABI values for the C36s column in Table 1 with our previously published data, which were calculated from a more extensive and stable simulation.9 Reference 29. Reference 19. Reference 43. Reference 27. Reference 9. This article has not yet been cited by
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Mechanisms of the Drug Penetration Enhancer Propylene Glycol Interacting with Skin Lipid Membranes J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-15 Jade Mistry, Rebecca Notman
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Unraveling the Morphology of [CnC1Im]Cl Ionic Liquids Combining Cluster and Aggregation Analyses J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-15 Tom Frömbgen, José Nuno Canongia Lopes, Barbara Kirchner, Karina Shimizu
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Optimizing Work Extraction in the Presence of an Entropic Potential: An Entropic Stochastic Resonance J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-15 Syed Yunus Ali, Prashanta Bauri, Debasish Mondal
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Importance of the Electrostatic Correlations in Surface Tension of Hydrated Reline Deep Eutectic Solvent from Combined Experiments and Molecular Dynamics Simulations J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-15 Jean-Baptiste Cuvellier, Jean-Michel Andanson, Karine Ballerat-Busserolles, Hyazann Hulin, Franck Artzner, Patrice Malfreyt, Aziz Ghoufi
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Interaction between Yersinia pestis Ail Outer Membrane Protein and the C-Terminal Domain of Human Vitronectin J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-15 Laurine Vasseur, Florent Barbault, Antonio Monari
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Exploring Crystal-Phase Molecular Dynamics of the Low-Viscous Mesogen 6CHBT: A Combined FFC and High-Field NMR Relaxometry Investigation J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-14 Bandaru V. N. Phani Kumar, Nitin P. Lobo, Carlos Mattea, Siegfried Stapf
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Cell Damage Mechanisms during Cryopreservation in a Zwitterion Solution and Its Alleviation by DMSO J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-13 Takeru Ishizaki, Daisuke Tanaka, Kojiro Ishibashi, Kenji Takahashi, Eishu Hirata, Kosuke Kuroda
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Allosteric Modulation of the YAP/TAZ-TEAD Interaction by Palmitoylation and Small-Molecule Inhibitors J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-12 Kira R. Mills, Jyoti Misra, Hedieh Torabifard
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The Coiling Effect in Ether Ionic Liquids: Exploiting Acetate as a Probe for Transport Properties and Microenvironment Analysis J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-12 Beatriz R. de Moraes, Vitor H. Paschoal, Nicolas Keppeler, Omar A. El Seoud, Rômulo A. Ando
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Design and Screening of Fluorescent Probes Based upon Hemicyanine Dyes for Monitoring Mitochondrial Viscosity in Living Cells J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-12 Xiufeng Zhang, Xiaoying Ma, Buyue Zhang, Dawei Yang, Ruiyang Bai, Yuexing Gao, Hongxia Sun, Yalin Tang, Lei Shi
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Variation of Activation Volume as an Indicator of the Difference in Clusterization Phenomenon Induced by H-Bonding and F−Π Stacking Interactions in Enantiomers and a Racemate of Flurbiprofen J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-12 Paulina Jesionek, Barbara Hachuła, Karolina Jurkiewicz, Patryk Włodarczyk, Marek Hreczka, Kamil Kamiński, Ewa Kamińska
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Effects of Proline on Internal Friction in Simulated Folding Dynamics of Several Alanine-Based α-Helical Peptides J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-12 Adam Świątek, Krzysztof Kuczera, Robert Szoszkiewicz
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Origin of Enantioselectivity in Engineered Cytochrome c-Catalyzed Carbon-Radical FePP Hydrolysis Revealed Using QM/MM (ABEEM Polarizable Force Field) and MD Simulations J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-11 Hong Huang, Dong-Xia Zhao, Jian Zhao, Xin Chen, Cui Liu, Zhong-Zhi Yang
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Anomalously Large Heat Generation of Hydration Water under Microwave Irradiation J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-11 Hiroshi Murakami
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Models of the Three-Component Bilayer of Stratum Corneum: A Molecular Simulation Study J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-11 Zhaoli Jiang, Shasha Liu, Shideng Yuan, Heng Zhang, Shiling Yuan
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Efficient Intersystem Crossing in Extended Helical Perylene Diimide Dimers with Chalcogen-Annulation J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-11 Xingyu Chen, Xiaoqi Luo, Kangwei Wang, Xiaoxiao You, Jingwen Xu, Shaoqian Peng, Di Wu, Jianlong Xia
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Independent Mutation of Two Bridging Carboxylate Ligands Stabilizes Alternate Conformers of the Photosynthetic O2-Evolving Mn4CaO5 Cluster in Photosystem II J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-11 Richard J. Debus, Paul H. Oyala
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Applications of Free-Energy Calculations to Biomolecular Processes. A Collection J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-11 Zoe Cournia, Christophe Chipot
This Editorial is jointly published in The Journal of Physical Chemistry B and Journal of Chemical Information and Modeling. This article references 22 other publications. This article has not yet been cited by other publications. This article references 22 other publications.
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Retraction of “Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation” J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-10 Hitler Louis, Gideon E. Mathias, Onyinye J. Ikenyirimba, Tomsmith O. Unimuke, Daniel Etiese, Adedapo S. Adeyinka
The authors retract this article (https://doi.org/10.1021/acs.jpcb.2c03671) due to errors made when inputting the molecular structure of the carboplatin into the calculations, namely the use of C6H10N2O4Pt, with two fewer hydrogens, instead of the correct molecule of C6H12N2O4Pt. All of the calculations were done, and the results obtained, for different systems than those described in the paper. As
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RASP: Optimal Single Puncta Detection in Complex Cellular Backgrounds J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-09 Bin Fu, Emma E. Brock, Rebecca Andrews, Jonathan C. Breiter, Ru Tian, Christina E. Toomey, Joanne Lachica, Tammaryn Lashley, Mina Ryten, Nicholas W. Wood, Michele Vendruscolo, Sonia Gandhi, Lucien E. Weiss, Joseph S. Beckwith, Steven F. Lee
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Direct Evidence of Electric Double Layer (EDL) Repulsive Force Being Responsible for the Time-Dependent Behavior of Clay Gels in the Structural Rejuvenation Mode J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-09 Yee-Kwong Leong
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Assessing Weak Anion Binding to Small Peptides J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-09 Corinne L. D. Gibb, Thien H. Tran, Bruce C. Gibb
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Ionizable Lipids from Click Reactions for Lipid Nanoparticle Assembling and mRNA Delivery J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-08 Feiyang Xu, Xiao Si, Yixiang Wang, Cheng Sun, Minglun Liu, Yan Zhang, Xiaoyu Xu, Tian Tian
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Do Electrostatics Control the Diffusive Dynamics of Solitary Water? NMR and MD Studies of Water Translation and Rotation in Dipolar and Ionic Solvents J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-08 Kallol Mukherjee, Sourav Palchowdhury, Mark Maroncelli
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Bridging the Gap in Cryopreservation Mechanism: Unraveling the Interplay between Structure, Dynamics, and Thermodynamics in Cryoprotectant Aqueous Solutions J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-07 Debasish Das Mahanta, Dennis Robinson Brown, Thomas Webber, Simone Pezzotti, Gerhard Schwaab, Songi Han, M. Scott Shell, Martina Havenith
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Experimentally Probing the Effect of Confinement Geometry on Lipid Diffusion J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-04 Nicole Voce, Paul Stevenson
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Compression of a Stearic Acid Surfactant Layer on Water Investigated by Ambient Pressure X-ray Photoelectron Spectroscopy J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-05 Harmen Hoek, Timm Gerber, Clemens Richter, Rémi Dupuy, Rebecca J. Rapf, Holger Oertel, Tillmann Buttersack, Lena Trotochaud, Osman Karslıoğlu, Dana Goodacre, Monika Blum, Sabrina M. Gericke, Christin Buechner, Bruce Rude, Frieder Mugele, Kevin R. Wilson, Hendrik Bluhm
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G Protein Activation Occurs via a Largely Universal Mechanism J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-05 Neha Vithani, Tyson D. Todd, Sukrit Singh, Tony Trent, Kendall J. Blumer, Gregory R. Bowman
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Predicting Solvation Free Energies from the Minnesota Solvation Database Using Classical Density Functional Theory Based on the PC-SAFT Equation of State J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-05 Benjamin Bursik, Johannes Eller, Joachim Gross
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Conformational Effects on the Absorption Spectra of Phytochromes J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-05 Supriyo Santra, Rabindra Nath Manna, Suman Chakrabarty, Debashree Ghosh
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Surprising Radiolytic Stability of 8-Thiomethyladenine in an Aqueous Solution J. Phys. Chem. B (IF 3.3) Pub Date : 2024-04-05 Magdalena Datta, Adrian Szczyrba, Magdalena Zdrowowicz, Dariusz Wyrzykowski, Olga Ciupak, Sebastian Demkowicz, Farhad Izadi, Stephan Denifl, Janusz Rak