[ASAP] Simulating Multiple Substrate-Binding Events by γ-Glutamyltransferase Using Accelerated Molecular Dynamics
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06907 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 28, 2020 Category: Chemistry Authors: Francesco Oliva, Jose C. Flores-Canales, Stefano Pieraccini, Carlo F. Morelli, Maurizio Sironi, and Birgit Schitt Source Type: research

[ASAP] Mechanism and Reaction Energy Landscape for Apiose Cross-Linking by Boric Acid in Rhamnogalacturonan II
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06920 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 28, 2020 Category: Chemistry Authors: Vivek S. Bharadwaj, Michael F. Crowley, Maria J. Pen ̃a, Breeanna Urbanowicz, and Malcolm O’Neill Source Type: research

[ASAP] Computational Modeling of the Disulfide Cross-Linking Reaction
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c07510 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 28, 2020 Category: Chemistry Authors: Muhammad A. Hagras, Michael A. Bellucci, Gianpaolo Gobbo, Ryan A. Marek, and Bernhardt L. Trout Source Type: research

[ASAP] Critical Sequence Hotspots for Binding of Novel Coronavirus to Angiotensin Converter Enzyme as Evaluated by Molecular Simulations
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c05994 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 28, 2020 Category: Chemistry Authors: Mahdi Ghorbani, Bernard R. Brooks, and Jeffery B. Klauda Source Type: research

[ASAP] One and Two Dimensional Vibronic Spectra for an Exciton Dimer from Classical Trajectories
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c07078 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 27, 2020 Category: Chemistry Authors: Kritanjan Polley and Roger F. Loring Source Type: research

[ASAP] The Dynamism of Intrinsically Disordered Proteins: Binding-Induced Folding, Amyloid Formation, and Phase Separation
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c07598 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 27, 2020 Category: Chemistry Authors: Samrat Mukhopadhyay Source Type: research

[ASAP] Energy Transfer across Nonpolar and Polar Contacts in Proteins: Role of Contact Fluctuations
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c08091 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 27, 2020 Category: Chemistry Authors: Humanath Poudel, Korey M. Reid, Takahisa Yamato, and David M. Leitner Source Type: research

[ASAP] Memorial Viewpoint for Shulamith Schlick
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c09035 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 27, 2020 Category: Chemistry Authors: Ewa Szajdzin ́ska-Piętek, Krzysztof Kruczaa, and Mark Benvenuto Source Type: research

[ASAP] Ultrafast Aqueous Dynamics in Concentrated Electrolytic Solutions of Lithium Salt and Ionic Liquid
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06221 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 26, 2020 Category: Chemistry Authors: Aritri Biswas and Bhabani S. Mallik Source Type: research

[ASAP] Time-Resolved Fluorescence and Essential Dynamics Study on the Structural Heterogeneity of p53DBD Bound to the Anticancer p28 Peptide
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06778 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 26, 2020 Category: Chemistry Authors: Anna Rita Bizzarri and Salvatore Cannistraro Source Type: research

[ASAP] Investigating the Effects of Molecular Crowding on the Kinetics of Protein Aggregation
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c07175 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 26, 2020 Category: Chemistry Authors: John S. Schreck, John Bridstrup, and Jian-Min Yuan Source Type: research

[ASAP] Theoretical Insights into the Cotransport Mechanism of GSH with Anticancer Drugs by MRP1
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06662 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 25, 2020 Category: Chemistry Authors: Zi-Jing Zhao, Xin-Ying Gao, Jia-Cheng Zeng, Shao-Long Zhang, Xian-Mai Meng, Yan-Jun Shen, and Xie-Huang Sheng Source Type: research

[ASAP] Examination of Interactions of Hexafluoro-2-propanol with Trp-Cage in Hexafluoro-2-propanol –Water by MD Simulations and Intermolecular Nuclear Overhauser Effects
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06476 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 23, 2020 Category: Chemistry Authors: J. T. Gerig Source Type: research

[ASAP] Surface-Enhanced Raman Spectroscopy as a Tool for Distinguishing Extracellular Vesicles under Autophagic Conditions: A Marker for Disease Diagnostics
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06910 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 23, 2020 Category: Chemistry Authors: Divya Chalapathi, Sreedevi Padmanabhan, Ravi Manjithaya, and Chandrabhas Narayana Source Type: research

[ASAP] Antiviral Peptides as Promising Therapeutics against SARS-CoV-2
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c05621 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 23, 2020 Category: Chemistry Authors: Surid Mohammad Chowdhury, Shafi Ahmad Talukder, Akib Mahmud Khan, Nadia Afrin, Md Ackas Ali, Rajib Islam, Rimon Parves, Abdulla Al Mamun, Md. Abu Sufian, Md Nayeem Hossain, Mohammed Akhter Hossain, and Mohammad A. Halim Source Type: research

[ASAP] Molecular Dynamics Simulations of Bimolecular Electron Transfer: Testing the Coulomb Term in the Weller Equation
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c09031 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 23, 2020 Category: Chemistry Authors: Christopher A. Rumble, Giuseppe Licari, and Eric Vauthey Source Type: research

[ASAP] Tribute to Harold A. Scheraga
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c08867 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 23, 2020 Category: Chemistry Authors: Gia G. Maisuradze, Gaetano T. Montelione, Shalom Rackovsky, and Jeffrey Skolnick Source Type: research

[ASAP] Gibbsian Surface Thermodynamics
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c05946 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 22, 2020 Category: Chemistry Authors: Janet A. W. Elliott Source Type: research

[ASAP] Correction to “Trade-Offs between Error, Speed, Noise, and Energy Dissipation in Biological Processes with Proofreading”
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c09257 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 22, 2020 Category: Chemistry Authors: Joel D. Mallory, Anatoly B. Kolomeisky, and Oleg A. Igoshin Source Type: research

[ASAP] Selective One-Dimensional < sup > 13 < /sup > C – < sup > 13 < /sup > C Spin-Diffusion Solid-State Nuclear Magnetic Resonance Methods to Probe Spatial Arrangements in Biopolymers Including Plant Cell Walls, Peptides, and Spider Silk
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c07759 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 22, 2020 Category: Chemistry Authors: Bennett Addison, Dillan Stengel, Vivek S. Bharadwaj, Renee M. Happs, Crissa Doeppke, Tuo Wang, Yannick J. Bomble, Gregory P. Holland, and Anne E. Harman-Ware Source Type: research

[ASAP] Interaction Mechanism of the Germination Stimulants Karrikins and Their Receptor ShKAI2iB
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06734 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 22, 2020 Category: Chemistry Authors: Ji-Long Zhang, Xiaoting Liu, and Hong-Xing Zhang Source Type: research

[ASAP] Insight Derived from Molecular Dynamics Simulation into the Selectivity Mechanism Targeting < italic toggle="yes" > c-MYC < /italic > G-Quadruplex
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c05029 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 22, 2020 Category: Chemistry Authors: Zhiguo Wang, Guo Li, Zhou Tian, Xiaoqin Lou, Yining Huang, Lihui Wang, Jianfeng Li, Tingjun Hou, and Jun-Ping Liu Source Type: research

[ASAP] Diffusivity and Structure of Room Temperature Ionic Liquid in Various Organic Solvents
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c07582 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 21, 2020 Category: Chemistry Authors: Jinlei Cui, Takeshi Kobayashi, Robert L. Sacci, Ray A. Matsumoto, Peter T. Cummings, and Marek Pruski Source Type: research

[ASAP] Changes Caused by Liposomes to the Belousov –Zhabotinsky Reaction
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06413 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 21, 2020 Category: Chemistry Authors: Michael S. Chern, Yukihiro Okamoto, Keishi Suga, Nozomi Watanabe, and Hiroshi Umakoshi Source Type: research

[ASAP] On –Off of Co-non-solvency for Poly( < italic toggle="yes" > N < /italic > -vinylcaprolactam) in Alcohol –Water Mixtures: A Molecular Dynamics Study
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c07188 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 21, 2020 Category: Chemistry Authors: Kenji Mochizuki Source Type: research

[ASAP] Strong Enantiomeric Preference on the Macroion –Counterion Interaction Induced by Weakly Associated Chiral Counterions
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c07424 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 21, 2020 Category: Chemistry Authors: Ehsan Raee, Hui Li, Xinyu Sun, Putu Ustriyana, Jiancheng Luo, Jiahui Chen, Nita Sahai, and Tianbo Liu Source Type: research

[ASAP] Strong Concentration Enhancement of Molecules at the Interface of Aqueous Microdroplets
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c07718 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 21, 2020 Category: Chemistry Authors: Hanqing Xiong, Jae Kyoo Lee, Richard N. Zare, and Wei Min Source Type: research

[ASAP] Start-Up Electrophoresis of a Cylindrical Particle with Arbitrary Double Layer Thickness
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c07436 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 21, 2020 Category: Chemistry Authors: Meng X. Li and Huan J. Keh Source Type: research

[ASAP] Surface Affinity of Alkali and Halide Ions in Their Aqueous Solution: Insight from Intrinsic Density Analysis
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c05547 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 21, 2020 Category: Chemistry Authors: Gyo ̈rgy Hantal, Réka A. Horváth, Jiří Kolafa, Marcello Sega, and Pál Jedlovszky Source Type: research

[ASAP] Electrochemical Properties and Excited-State Dynamics of Azaperylene Derivatives
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c07532 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 21, 2020 Category: Chemistry Authors: Akitsu Hirono, Hayato Sakai, Shuntaro Kochi, Tohru Sato, and Taku Hasobe Source Type: research

[ASAP] Thermal and Nonthermal Microwave Effects of Ethanol and Hexane-Mixed Solution as Revealed by In Situ Microwave Irradiation Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulation
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06383 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 20, 2020 Category: Chemistry Authors: Yugo Tasei, Batsaikhan Mijiddorj, Teruaki Fujito, Izuru Kawamura, Kazuyoshi Ueda, and Akira Naito Source Type: research

[ASAP] Evaluating Simple < italic toggle="yes" > Ab Initio < /italic > Models of the Hydrated Electron: The Role of Dynamical Fluctuations
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06356 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 20, 2020 Category: Chemistry Authors: Sanghyun J. Park and Benjamin J. Schwartz Source Type: research

[ASAP] Refining All-Atom Protein Force Fields for Polar-Rich, Prion-like, Low-Complexity Intrinsically Disordered Proteins
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c07545 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 20, 2020 Category: Chemistry Authors: Wai Shing Tang, Nicolas L. Fawzi, and Jeetain Mittal Source Type: research

[ASAP] Structural and Ion Dynamics in Fluorine-Free Oligoether Carboxylate Ionic Liquid-Based Electrolytes
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c04749 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 20, 2020 Category: Chemistry Authors: Faiz Ullah Shah, Oleg I. Gnezdilov, Inayat Ali Khan, Andrei Filippov, Natalia A. Slad, and Patrik Johansson Source Type: research

[ASAP] Ion Specific Effects on the Stability of Halloysite Nanotube Colloids —Inorganic Salts versus Ionic Liquids
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c07885 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 19, 2020 Category: Chemistry Authors: Bojana Katana, Do ́ra Takács, Edit Csapó, Tamás Szabó, Andrej Jamnik, and Istvan Szilagyi Source Type: research

[ASAP] Computational Characterization of Novel Malononitrile Variants of Laurdan with Improved Photophysical Properties for Sensing in Membranes
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06011 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 19, 2020 Category: Chemistry Authors: Cecilie Sderlund Kofod, Salvatore Prioli, Mick Hornum, Jacob Kongsted, and Peter Reinholdt Source Type: research

[ASAP] Interfacial Structures in Ionic Liquid-Based Ternary Electrolytes for Lithium-Metal Batteries: A Molecular Dynamics Study
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06500 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 19, 2020 Category: Chemistry Authors: Tuanan C. Lourenc ̧o, Mahsa Ebadi, Daniel Brandell, Juarez L. F. Da Silva, and Luciano T. Costa Source Type: research

[ASAP] Quasi-Static Two-Dimensional Infrared Spectra of the Carboxyhemoglobin Subsystem under Electric Fields: A Theoretical Study
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06251 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 19, 2020 Category: Chemistry Authors: Hai Chao Ren, Lin Xiang Ji, Tu Nan Chen, Jiao Nan Yuan, Yao Yao Huang, Dong-Qing Wei, Guang Fu Ji, and Zeng Ming Zhang Source Type: research

[ASAP] Elucidating the Physicochemical Basis of the Glass Transition Temperature in Linear Polyurethane Elastomers with Machine Learning
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06439 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 19, 2020 Category: Chemistry Authors: Joseph A. Pugar, Christopher M. Childs, Christine Huang, Karl W. Haider, and Newell R. Washburn Source Type: research

[ASAP] Unusual Spectroscopic and Electric Field Sensitivity of Chromophores with Short Hydrogen Bonds: GFP and PYP as Model Systems
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c07730 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 19, 2020 Category: Chemistry Authors: Chi-Yun Lin and Steven G. Boxer Source Type: research

[ASAP] Equilibria and Dynamics of Sodium Citrate Aqueous Solutions: The Hydration of Citrate and Formation of the Na < sub > 3 < /sub > Cit < sup > 0 < /sup > Ion Aggregate
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06377 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 18, 2020 Category: Chemistry Authors: Bence Kutus, Csilla Duda ́s, Sergej Friesen, Gábor Peintler, István Pálinkó, Pál Sipos, and Richard Buchner Source Type: research

[ASAP] Spontaneous Translocation of Single-Stranded DNA in Graphene –MoS < sub > 2 < /sub > Heterostructure Nanopores: Shape Effect
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06934 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 16, 2020 Category: Chemistry Authors: Aodong Zou, Peng Xiu, Xinwen Ou, and Ruhong Zhou Source Type: research

[ASAP] Role of Protein Motions in Catalysis by Formate Dehydrogenase
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c05725 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 16, 2020 Category: Chemistry Authors: Dimitri Antoniou and Steven D. Schwartz Source Type: research

[ASAP] Steroidal Molecular Rotors with 1,4-Diethynylphenylene Rotators: Experimental and Theoretical Investigations Toward Seeking Efficient Properties
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06464 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 16, 2020 Category: Chemistry Authors: Karolina Olszewska, Izabella Jastrzebska, Andrzej Łapiński, Marcin Górecki, Rosa Santillan, Norberto Farfán, and Tomasz Runka Source Type: research

[ASAP] Estimates of Electrical Conductivity from Molecular Dynamics Simulations: How to Invest the Computational Effort
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c07704 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 16, 2020 Category: Chemistry Authors: Piotr Kubisiak and Andrzej Eilmes Source Type: research

[ASAP] Bulk and Interfacial Properties of the Decane + Water System in the Presence of Methane, Carbon Dioxide, and Their Mixture
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c05759 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 15, 2020 Category: Chemistry Authors: Yafan Yang, Arun Kumar Narayanan Nair, Mohd Fuad Anwari Che Ruslan, and Shuyu Sun Source Type: research

[ASAP] Photoinduced Charge Transfer Dynamics in the Carotenoid –Porphyrin–C < sub > 60 < /sub > Triad via the Linearized Semiclassical Nonequilibrium Fermi ’s Golden Rule
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06306 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 15, 2020 Category: Chemistry Authors: Zhubin Hu, Zhengqing Tong, Margaret S. Cheung, Barry D. Dunietz, Eitan Geva, and Xiang Sun Source Type: research

[ASAP] Thermosensitive Hydration of Four Acrylamide-Based Polymers in Coil and Globule Conformations
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c07232 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 15, 2020 Category: Chemistry Authors: Patrick K. Quoika, Maren Podewitz, Yin Wang, Anna S. Kamenik, Johannes R. Loeffler, and Klaus R. Liedl Source Type: research

[ASAP] Initiation and Polymer Density of Conjugated Polymer Brushes
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c06923 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 15, 2020 Category: Chemistry Authors: Ian A. VonWald, S. Gaither Frye, Mark M. Moog, Carrie L. Donley, Frank Tsui, and Wei You Source Type: research

[ASAP] Generation of Long-Lived Photoinduced Charge Separation in a Supramolecular Toroidal Assembly
The Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.0c05410 (Source: Journal of Physical Chemistry B)
Source: Journal of Physical Chemistry B - October 15, 2020 Category: Chemistry Authors: Sumesh B. Krishnan and Karical R. Gopidas Source Type: research