Article
Chemistry, Physical
Ryne C. Johnston, Kun Yao, Zachary Kaplan, Monica Chelliah, Karl Leswing, Sean Seekins, Shawn Watts, David Calkins, Jackson Chief Elk, Steven Jerome, Matthew P. Repasky, John C. Shelley
Summary: Epik version 7 is a software program that uses machine learning to predict the pKa values and protonation state distribution of complex, druglike molecules. It achieves high accuracy, with median absolute and root mean square errors of 0.42 and 0.72 pKa units, respectively, across seven test sets. Epik version 7 also provides protonation states and recovers 95% of the most populated states compared to previous versions. It is fast, taking only an average of 47 ms per ligand, making it suitable for evaluating protonation states and generating compound libraries for exploration of chemical space.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Xufei Wang, Yuanda Xu, Han Zheng, Kuang Yu
Summary: A combination of physics-driven nonbonding potential and data-driven subgraph neural network bonding model has been successfully used for accurate and robust molecular mechanics simulations of organic polymers, offering a new path for developing next-generation organic force fields.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Engineering, Environmental
Tong Xu, Jingwen Chen, Xi Chen, Huaijun Xie, Zhongyu Wang, Deming Xia, Weihao Tang, Hong-Bin Xie
Summary: The study experimentally measured the pK(a) and k(B) values of six parabens, established quantitative structure-activity relationship models to fill the data gaps, and estimated the base-catalyzed hydrolysis half-lives range.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Organic
Mathieu Morency, Sebastien Neron, Radu Iftimie, James D. Wuest
Summary: This study established a simple method based on a linear relationship to predict pK(a) values of quinonoid compounds, with high accuracy for handling complex analogues with multiple OH groups and intramolecular hydrogen bonds. The approach allows reliable predictions of acidity, selection of proper pK(a) values, and determination of deprotonation sites and orders in complex structures.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Energy & Fuels
Ganghyun Jang, Thangavel Kavinkumar, Do-Heyoung Kim
Summary: Graphene-based flexible supercapacitors offer high-power densities, quick charging/discharging rates, and excellent cycle lives. By controlling the oxygen content and surface morphology, the supercapacitive properties of graphene nanosheets can be improved.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Review
Chemistry, Multidisciplinary
Tomohiro Seki, Norihisa Hoshino, Yasutaka Suzuki, Shotaro Hayashi
Summary: Recent interest in functional flexible molecular crystals has the potential to provide unique optoelectronic applications and stimuli-responsive chemistry. The flexible behavior of molecular crystals, such as stress-induced response shape deformation, is another new feature realized by molecular and crystal structure design strategies. These molecular crystals with mechano-responsive properties have potential powerful applications, such as in wearable devices.
Article
Chemistry, Inorganic & Nuclear
Sotaro Kusumoto, Youssef Atoini, Shunya Masuda, Yoshihiro Koide, Jee Young Kim, Shinya Hayami, Yang Kim, Jack Harrowfield, Pierre Thuery
Summary: N,N,N',N'-tetramethylethane-1,2-diammonioacetate (L1) and N,N,N',N'-tetramethylpropane-1,3-diammonioacetate (L2) are flexible zwitterionic dicarboxylates that serve as ligands for the uranyl ion. These ligands form 12 complexes with various anions, including anionic polycarboxylates and oxo, hydroxo, and chlorido donors. The complexes exhibit different structures and topologies, and some demonstrate significant fluorescence properties.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Shuyang Liu, Miao Tian, Xiubin Bu, Hua Tian, Xiaobo Yang
Summary: This study demonstrates the potential of photoactive two-dimensional covalent organic frameworks (2D-COFs) as heterogeneous photocatalysts in visible-light-driven organic transformations. Using 2D-COFs as the photocatalyst enables efficient oxidation of various small organic molecules under mild reaction conditions, leading to high yields and excellent functional group tolerance in the obtained products. Additionally, the inherent advantages of heterogeneous photocatalysis, sustainability, and easy recyclability of the photocatalyst were highlighted through selective and easy scale-up reactions to obtain specific drug molecules and simulant of oxidized mustard gas.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Biotechnology & Applied Microbiology
Ali Madani, Ben Ben Krause, Eric R. Greene, Subu Subramanian, Benjamin P. Mohr, James M. Holton, Jose Luis Olmos, Caiming Xiong, Zachary Z. Z. Sun, Richard Socher, James S. Fraser, Nikhil Naik
Summary: A generative deep-learning model called ProGen is capable of designing artificial proteins with specific enzymatic activities. This model was trained on a large dataset of protein sequences and can generate protein sequences with predictable functions. ProGen can be further fine-tuned to improve the controllable generation of proteins from specific families, and artificial proteins generated by ProGen showed similar catalytic efficiencies to natural lysozymes.
NATURE BIOTECHNOLOGY
(2023)
Article
Biochemistry & Molecular Biology
Mengchen Zhao, Shuji Fujisawa, Tsuguyuki Saito
Summary: Phosphorylated cellulose nanofiber (CNF) is a newly emerged CNF with high functionality, containing monophosphate, polyphosphate, and cross-linked phosphate groups. The phosphorylation process is regioselective at the C2 and C6 positions, with no significant difference in surface degrees of substitution.
Article
Chemistry, Multidisciplinary
Yangxin Chen, Tingting Zhu, Zheyao Xiong, Yang Zhou, Yanqiang Li, Qingran Ding, Youchao Liu, Xin Chen, Sangen Zhao, Junhua Luo
Summary: This study presents an organic-inorganic hybrid oxalate birefringent material with significant birefringence, posing a challenge in the design of excellent birefringent materials. By introducing organic delocalized pi-conjugated groups and stereochemically active inorganic polyhedra, the synergistic arrangement greatly boosts the birefringence of the material, providing insights for the development of high-performance birefringent materials.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Hongping Zhang, Meng Chen, Chenghua Sun, Youhong Tang, Yuxiang Ni, Faqin Dong
Summary: In this study, the interactions between mica and soil organic matters (SOMs) were investigated using density functional theory (DFT) calculations. The adsorption behavior of 12 typical SOMs on different types of mica (Na, K, or Cs) was systematically studied, and the details of the interactions were explored. The study found that the electronegativity and ionic radius of the cations in the mica were the most important factors in the interactions, followed by the configurations and functional groups of the SOMs. This work provides a detailed DFT-based method for understanding the effects of SOMs on mineral morphogenetic transformation.
APPLIED CLAY SCIENCE
(2022)
Article
Chemistry, Physical
Adam Cook, Haydn MacLean, Piers St Onge, Stephen G. Newman
Summary: A catalytic method for direct deoxygenation of various C-O bond-containing functional groups is reported. The reaction, using a Ni(II) pre-catalyst and silane reducing agent, selectively reduces alcohols, epoxides, ethers, aldehydes, and ketones to their corresponding alkanes while leaving other functional groups untouched. Practical applications in catalytic deuteration, benzyl ether deprotection, and valorization of biomass-derived feedstocks demonstrate the versatility of this methodology.
Article
Engineering, Environmental
Longgang Chu, Zhaoyue Sun, Long Cang, Xinghao Wang, Guodong Fang, Juan Gao
Summary: In this study, aromatic molecule-modified CNTs with target single oxygen groups were synthesized and used as catalysts to investigate the explicit role of each oxygen group in the 2eORR process. The results revealed that the -C--O group was the most active component followed by the -COOH group, while the -C--O group with zigzag and armchair configurations had no apparent influence on the 2eORR performance. This work provides new insights into the nature of active sites on the oxygen-doped carbon catalysts for 2eORR.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Organic
Dora Kadish, Aaron D. Mood, Mohammadamin Tavakoli, Eugene S. Gutman, Pierre Baldi, David L. Van Vranken
Summary: The methyl cation affinities of canonical nucleophilic functional groups in organic chemistry were calculated, revealing empirical correlations when scaled to a reference cation. Different reactivity levels of anionic nucleophiles showed separate correlations, while ylides and phosphorus compounds exhibited poor correlations. The nucleophilicity range of organic functional groups was estimated to be about 50 orders of magnitude based on a linear correlation analysis.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Art D. Bochevarov, Edward Harder, Thomas F. Hughes, Jeremy R. Greenwood, Dale A. Braden, Dean M. Philipp, David Rinaldo, Mathew D. Halls, Jing Zhang, Richard A. Friesner
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2013)
Article
Chemistry, Physical
Dahlia A. Goldfeld, Arteum D. Bochevarov, Richard A. Friesner
JOURNAL OF CHEMICAL PHYSICS
(2008)
Article
Chemistry, Physical
Arteum D. Bochevarov, Richard A. Friesner
JOURNAL OF CHEMICAL PHYSICS
(2008)
Article
Chemistry, Physical
Michelle Lynn Hall, Dahlia A. Goldfeld, Arteum D. Bochevarov, Richard A. Friesner
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2009)
Article
Chemistry, Physical
Arteum D. Bochevarov, Richard A. Friesner, Stephen J. Lippard
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2010)
Article
Chemistry, Physical
Michelle Lynn Hall, Jing Zhang, Arteum D. Bochevarov, Richard A. Friesner
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2010)
Article
Chemistry, Physical
Severin T. Schneebeli, Arteum D. Bochevarov, Richard A. Friesner
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2011)
Article
Chemistry, Multidisciplinary
Arteum D. Bochevarov, Jianing Li, Woon Ju Song, Richard A. Friesner, Stephen J. Lippard
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2011)
Article
Chemistry, Multidisciplinary
Arteum D. Bochevarov, C. David Sherrill
JOURNAL OF MATHEMATICAL CHEMISTRY
(2007)
Article
Chemistry, Physical
Arteum D. Bochevarov, Berhane Temelso, C. David Sherrill
JOURNAL OF CHEMICAL PHYSICS
(2006)
Article
Chemistry, Physical
AD Bochevarov, CD Sherrill
JOURNAL OF CHEMICAL PHYSICS
(2005)
Article
Chemistry, Physical
AD Bochevarov, CD Sherrill
JOURNAL OF CHEMICAL PHYSICS
(2004)
Article
Chemistry, Physical
AD Bochevarov, EF Valeev, CD Sherrill
Article
Chemistry, Inorganic & Nuclear
AV Luzanov, AD Bochevarov, OV Shishkin
JOURNAL OF STRUCTURAL CHEMISTRY
(2001)