Article
Biochemistry & Molecular Biology
Nan Wu, Sophia N. Yaliraki, Mauricio Barahona
Summary: Allostery is a common mechanism that regulates protein activity and has great potential for drug design and screening. However, there are few effective computational methods available for predicting allosteric sites, identifying signaling pathways involved in allostery, and aiding in the design of molecules targeting such sites.
JOURNAL OF MOLECULAR BIOLOGY
(2022)
Article
Environmental Sciences
JiaJia Xue, Dandan Lei, Xiumei Zhao, Yaru Hu, Shijie Yao, Kuangfei Lin, Zejian Wang, Changzheng Cui
Summary: This study investigated the wastewater quality indicators, residual antibiotics, and biological toxicity of the wastewater during the production process in a large pharmaceutical producing factory in Northern China. The wastewater contained numerous organic pollutants and exhibited high biological toxicity.
Article
Biochemistry & Molecular Biology
Chiamaka Jessica Okeke, Thommas Mutemi Musyoka, Olivier Sheik Amamuddy, Victor Barozi, Ozlem Tastan Bishop
Summary: This paper focuses on understanding the resistance mechanisms of malarial parasites to current drugs, especially those linked to allostery, which is crucial for drug design. The study uses in silico approaches and tools, including novel essential dynamics and dynamic residue network analysis algorithms, to analyze mutations in falcipain 2. The findings demonstrate the presence of allosteric effects in mutant proteins and highlight the importance of identifying communication paths between residues for analyzing mutations.
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
(2021)
Article
Biophysics
Sayan Bhattacharjee, Jayati Sengupta
Summary: This study explores the molecular recognition patterns in complexes between the DNA binding domain of p53 (p53DBD) with either DNA or the iASPP repressor, focusing on residue-wise electrostatic energies. The results reveal the allosteric pathway by which iASPP binding diminishes the binding affinity between p53 and DNA, shedding light on the spatial and temporal events of allosteric communications within p53DBD during molecular recognition. Understanding the energy contributions in these interactions could provide insights for drug target selection in cancer therapies.
BIOPHYSICAL JOURNAL
(2021)
Article
Chemistry, Physical
Keerthi Krishnan, Hao Tian, Peng Tao, Gennady M. Verkhivker
Summary: In this study, the dynamic and energetic details of conformational landscapes and allosteric interactions in the ABL kinase domain that determine the kinase functions are examined using multiscale simulation approaches and dynamic network methods. The results elucidate how conformational transitions between active and inactive states employ allosteric switches to regulate intramolecular communication networks. The study provides a comprehensive computational analysis of long-range communications in the ABL kinase domain and identifies conserved regulatory hotspots that modulate kinase activity and allosteric crosstalk.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Biophysics
Federica Maschietto, Aria Gheeraert, Andrea Piazzi, Victor S. Batista, Ivan Rivalta
Summary: Understanding the relationship between protein structures and their function, especially when allostery plays a crucial role, is still a challenging question. This study compared the early dynamics of allosteric communication in the IGPS enzymes from thermophilic bacteria and yeast and found distinct allosteric pathways. The findings provide insights for future experimental studies and therapeutic applications of IGPS enzyme allostery.
BIOPHYSICAL JOURNAL
(2022)
Article
Chemistry, Applied
Busra Maden, Aysegul Yildirim Kumral
Summary: The study examined the effects of different processing methods on pesticide residues in tomatoes used for pickle processing. The results showed that fermentation treatments led to significant reductions in pesticide concentrations, while canning did not cause significant changes. The presence of certain strains of bacteria also varied depending on the processing method used.
FOOD ADDITIVES AND CONTAMINANTS PART A-CHEMISTRY ANALYSIS CONTROL EXPOSURE & RISK ASSESSMENT
(2023)
Article
Agricultural Engineering
Jinpeng Xiong, Ya Su, Xueqin He, Lujia Han, Jianbin Guo, Wei Qiao, Guangqun Huang
Summary: This study investigated the effect of the functional-membrane covering technique on nitrogen succession during aerobic composting. The results showed that the technique improved the aerobic conditions, affected the nitrogen metabolism pathway, and reduced emissions of nitric oxide and ammonia.
BIORESOURCE TECHNOLOGY
(2022)
Article
Chemistry, Applied
Imene Ferroukhi, Cecile Bord, Sylvie Alvarez, Karine Fayolle, Sebastien Theil, Ren Lavigne, Christophe Chassard, Julie Mardon
Summary: The authentic characteristics of famous Bleu d'Auvergne cheese were studied, including the migration of Na and Ca ions and the increase in proteolysis, yeast and mould counts. This cheese is characterized by its salty taste, blue odor and aroma. While it has a noticeable concentration of B vitamins, the salt content needs to be reduced to meet nutritional guidelines.
Article
Agronomy
Zhijing Xue, Tingting Qu, Xiaoyun Li, Qin Chen, Zhengchao Zhou, Baorong Wang, Xizhi Lv
Summary: Recent research has found that bacterial necromass plays a key role in soil organic C accumulation, but the dynamics and factors influencing its formation are not well understood. In a culture experiment, it was observed that bacterial necromass increased significantly over time and was associated with microbial metabolic limitations and soil pH. This accumulation was more pronounced in the later stages of decomposition.
Article
Neurosciences
Leonie Borne, Ye Tian, Michelle K. Lupton, Johan N. van der Meer, Jayson Jeganathan, Bryan Paton, Nikitas Koussis, Christine C. Guo, Gail A. Robinson, Jurgen Fripp, Andrew Zalesky, Michael Breakspear
Summary: The functional organization of the hippocampus changes smoothly along connectivity gradients and abruptly at inter-areal boundaries, similar to the cortex. This organization allows for flexible integration of hippocampal gradients into cortical networks. By studying fMRI data, researchers found that the functional connectivity gradients of the hippocampus map onto connectivity gradients in the default mode network. The presence of familiar cues accentuates a stepwise transition across the boundary from the anterior to the posterior hippocampus, which is shifted in individuals with mild cognitive impairment or Alzheimer's disease.
Article
Chemistry, Physical
Xin-Qiu Yao, Donald Hamelberg
Summary: Conformational dynamics of proteins play a crucial role in their biological processes and functional regulation. This Perspective explores the description of allosteric regulation through protein dynamical responses and introduces alternative computational approaches to map allosteric communication pathways at the atomic level.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Green & Sustainable Science & Technology
Jianlong Wang, Shizong Wang
Summary: This review focuses on the toxicity changes of wastewater during various AOPs treatment, including assessment methods such as acute toxicity, genetic toxicity, estrogenic activity, immunity toxicity, and endocrine disrupting effects. It also introduces toxicity prediction by computational simulation and strategies for eliminating toxicity of wastewater after AOPs treatment.
JOURNAL OF CLEANER PRODUCTION
(2021)
Article
Agricultural Engineering
Jinpeng Xiong, Shuangshuang Ma, Xueqin He, Lujia Han, Guangqun Huang
Summary: The study found that the functional membrane covering during aerobic composting can increase pile temperature, promote compost maturity, reduce nitrogen loss, and decrease NH3 and N2O emissions. Additionally, the up-regulation and down-regulation of related functional genes by the membrane help with nitrogen transformation processes.
BIORESOURCE TECHNOLOGY
(2021)
Article
Engineering, Biomedical
Fabio Barollo, Mahmoud Hassan, Hannes Petersen, Isotta Rigoni, Ceon Ramon, Paolo Gargiulo, Antonio Fratini
Summary: The study investigates the role of the brain cortex in postural control system and reveals different cortical strategies during eyes open and eyes closed conditions, using muscle vibration to challenge the participants' stability. The results suggest that flexibility metrics in specific brain regions may serve as markers for a healthy postural control system.
IEEE TRANSACTIONS ON NEURAL SYSTEMS AND REHABILITATION ENGINEERING
(2022)
Article
Chemistry, Medicinal
Xin-Qiu Yao, Mohamed Momin, Donald Hamelberg
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2018)
Article
Chemistry, Medicinal
Xin-Qu Yao, Mohamed Momin, Donald Hamelberg
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2019)
Article
Biochemistry & Molecular Biology
Kenneth C. Childers, Xin-Qiu Yao, Sam Giannakoulias, Joshua Amason, Donald Hamelberg, Elsa D. Garcin
JOURNAL OF BIOLOGICAL CHEMISTRY
(2019)
Review
Chemistry, Multidisciplinary
Xin-Qiu Yao, Donald Hamelberg
ACCOUNTS OF CHEMICAL RESEARCH
(2019)
Article
Chemistry, Physical
Michael Gregory Souffrant, Xin-Qiu Yao, Mohamed Momin, Donald Hamelberg
Article
Biochemistry & Molecular Biology
Jacques Kumutima, Xin-Qiu Yao, Donald Hamelberg
Summary: The multifunctional protein p53 functions as the central molecular sensor of cellular stresses and plays a role in regulating cell death processes, including apoptosis and necrosis. Our computational investigation identified the specific binding site of cyclophilin D on p53 at proline 151 and characterized how cyclophilin D catalyzes peptide bond isomerization to regulate p53 activity. The isomerization induced dynamical changes in both local and distal regions, suggesting an allosteric effect involved in the interaction between p53 and cyclophilin D.
Article
Chemistry, Physical
Thomas Dodd, Xin-Qiu Yao, Donald Hamelberg, Ivaylo Ivanov
Summary: In this study, a new method called SOAN is developed for finding critical residues in protein structural or dynamical networks through suboptimal path analysis, which outperforms existing software packages in terms of speed and accuracy, thus enhancing computational efficiency.
Article
Chemistry, Multidisciplinary
Xiaonan Deng, Xin-Qiu Yao, Ken Berglund, Bin Dong, Daniel Ouedraogo, Mohammad A. Ghane, You Zhuo, Cheyenne McBean, Zheng Zachory Wei, Samer Gozem, Shan P. Yu, Ling Wei, Ning Fang, Angela M. Mabb, Giovanni Gadda, Donald Hamelberg, Jenny J. Yang
Summary: The study introduces a novel ER-targeted calcium indicator, R-CatchER, with superior kinetics in various cell types, revealing the spatiotemporal dynamics and functional cooperativity of ER Ca2+ and proposing a design principle for genetically encoded Ca2+ indicators.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Multidisciplinary Sciences
Qiuyan Chen, Manolo Plasencia, Zhuang Li, Somnath Mukherjee, Dhabaleswar Patra, Chun-Liang Chen, Thomas Klose, Xin-Qiu Yao, Anthony A. Kossiakoff, Leifu Chang, Philip C. Andrews, John J. G. Tesmer
Summary: GRKs selectively phosphorylate activated GPCRs for desensitization, with a conserved region at the GRK N terminus playing a crucial role. Cryo-EM reconstructions revealed the binding mechanism between GRK1 and Rho*, providing insights into how a small family of protein kinases can recognize and be activated by numerous GPCRs.
Article
Chemistry, Physical
Xin-Qiu Yao, Donald Hamelberg
Summary: Conformational dynamics of proteins play a crucial role in their biological processes and functional regulation. This Perspective explores the description of allosteric regulation through protein dynamical responses and introduces alternative computational approaches to map allosteric communication pathways at the atomic level.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Jacques Kumutima, Xin-Qiu Yao, Donald Hamelberg
Summary: This study investigates the catalytic mechanism of unmodified and modified CypD using molecular dynamics simulations and analyzes the conformational dynamics. The results show that both unmodified and modified CypD lower the isomerization free energy barrier, supporting their catalytic activity. The phosphorylation and acetylation modifications have different effects on CypD's catalytic activity, which is due to significant conformational changes in different functional states.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Biochemistry & Molecular Biology
Daniel Ouedraogo, Michael Souffrant, Xin-Qiu Yao, Donald Hamelberg, Giovanni Gadda
Summary: Numerous studies have shown that enzymes have multiple conformational changes during catalysis. In this study, the effect of a mutation (I335H) on the catalytic function of PaDADH was investigated using molecular dynamics and biochemical techniques. The results revealed that the mutation led to a more closed conformation in PaDADH.
Article
Chemistry, Medicinal
Michael Souffrant, Xin-Qiu Yao, Donald Hamelberg
Summary: Drug resistance in antiviral treatments is a serious issue in public health. Viral proteins mutate fast, allowing them to escape drugs while still being viable. The mechanism of drug resistance in HIV-1 protease is unclear, but studying conformational ensembles can help detect functional changes.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Physical
Furyal Ahmed, Xin-Qiu Yao, Donald Hamelberg
Summary: This study compares the conformational dynamics of cyclophilin isoforms and identifies key dynamic residues in the gatekeeper 2 region that are essential for their catalytic activity. The highly conserved glycine residue (Gly80) is predicted to contribute to the local flexibility, which is further confirmed by molecular dynamics simulations on mutants (G80A) of CypE and CypA. The mutations lead to changes in flexibility and catalytic behavior of CypE and CypA, suggesting a loss of function.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)