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Journal articles on the topic 'PBSA'

Author: Grafiati

Published: 4 June 2021

Last updated: 10 February 2022

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1

Shahangian, Shahram, Herbert A. Fritsche, John I. Hughes, Richard S. Foemmel, and Nonda Katopodis. "Plasma protein-bound sialic acid in patients with colorectal polyps of known histology." Clinical Chemistry 37, no. 2 (1991): 200–204. http://dx.doi.org/10.1093/clinchem/37.2.200.

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Abstract Protein-bound sialic acid (PBSA) was measured in serial plasma specimens from 62 healthy subjects, 48 patients with colorectal polyps, and 30 patients with colorectal adenocarcinomas. The mean plasma PBSA concentration in healthy smokers was significantly greater than that in healthy nonsmokers and healthy ex-smokers (P less than 0.0001). Villoglandular polyps were associated with higher plasma PBSA values than were the most benign hyperplastic polyps (P less than 0.025). Patients with the most neoplastic villoglandular and villous polyps had significantly greater (P less than 0.010-0

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2

Warren, Randall F., Peter M. Merritt, Eric Holub, and Roger W. Innes. "Identification of Three Putative Signal Transduction Genes Involved in R Gene-Specified Disease Resistance in Arabidopsis." Genetics 152, no. 1 (1999): 401–12. http://dx.doi.org/10.1093/genetics/152.1.401.

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Abstract The RPS5 disease resistance gene of Arabidopsis mediates recognition of Pseudomonas syringae strains that possess the avirulence gene avrPphB. By screening for loss of RPS5-specified resistance, we identified five pbs (avrPphB susceptible) mutants that represent three different genes. Mutations in PBS1 completely blocked RPS5-mediated resistance, but had little to no effect on resistance specified by other disease resistance genes, suggesting that PBS1 facilitates recognition of the avrPphB protein. The pbs2 mutation dramatically reduced resistance mediated by the RPS5 and RPM1 resist

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3

Cai, Lihai, Zhiguo Qi, Jun Xu, Baohua Guo, and Zhongyao Huang. "Study on the Photodegradation Stability of Poly(butylene Succinate-co-butylene Adipate)/TiO2 Nanocomposites." Journal of Chemistry 2019 (March 3, 2019): 1–9. http://dx.doi.org/10.1155/2019/5036019.

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A poly(butylene succinate-co-butylene adipate)/TiO2 (PBSA/TiO2) nanocomposite was prepared by a melt-blending process. The effect of TiO2 nanoparticles on the photodegradation behaviors of the nanocomposite was investigated by transmission electron microscopy (TEM), differential scanning calorimetry (DSC), Fourier-transform infrared spectroscopy (FT-IR), field-emission scanning electron microscopy (FE-SEM), rheological measurements, and mechanical tests. TEM images of the PBSA/TiO2 revealed that the TiO2 nanoparticles were well dispersed in the matrix without obvious aggregation. The FT-IR res

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4

Messin, Tiphaine, Nadège Follain, Quentin Lozay, et al. "Biodegradable PLA/PBSA Multinanolayer Nanocomposites: Effect of Nanoclays Incorporation in Multinanolayered Structure on Mechanical and Water Barrier Properties." Nanomaterials 10, no. 12 (2020): 2561. http://dx.doi.org/10.3390/nano10122561.

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Biodegradable PLA/PBSA multinanolayer nanocomposites were obtained from semi-crystalline poly(butylene succinate-co-butylene adipate) (PBSA) nanolayers filled with nanoclays and confined against amorphous poly(lactic acid) (PLA) nanolayers in a continuous manner by applying an innovative coextrusion technology. The cloisite 30B (C30B) filler incorporation in nanolayers was considered to be an improvement of barrier properties of the multilayer films additional to the confinement effect resulting to forced assembly during the multilayer coextrusion process. 2049-layer films of ~300 µm thick wer

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Lascano, Diego, Luis Quiles-Carrillo, Rafael Balart, Teodomiro Boronat, and Nestor Montanes. "Toughened Poly(Lactic Acid)—PLA Formulations by Binary Blends with Poly(Butylene Succinate-co-Adipate)—PBSA and Their Shape Memory Behaviour." Materials 12, no. 4 (2019): 622. http://dx.doi.org/10.3390/ma12040622.

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This study reports the effect of poly(butylene succinate-co-adipate) (PBSA) on the mechanical performance and shape memory behavior of poly(lactic acid) (PLA) specimens that were manufactured by injection molding and hot-press molding. The poor miscibility between PLA and PBSA was minimized by the addition of an epoxy styrene-acrylic oligomer (ESAO), which was commercially named Joncryl®. It was incorporated during the extrusion process. Tensile, impact strength, and hardness tests were carried out following international standards. PLA/PBSA blends with improved mechanical properties were obta

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6

Sun, Xin Xin, Hui Min Qi, Kang Kang Guo, Fa Rong Huang, and Lei Du. "Thermal and Oxidation Behavior of Boron-Silicon-Containing Arylacetylene Polymer." Advanced Materials Research 560-561 (August 2012): 179–83. http://dx.doi.org/10.4028/www.scientific.net/amr.560-561.179.

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Boron-silicon-containing arylacetylene polymer (PBSA) was synthesized through polycondensation reaction among diacetylenebenzene Grignard reagent, boron trichloride and dimethyldichlorosilane, and its structure was characterized by Infrared spectroscopy (FT-IR), Nuclear Magnetic Resonance spectroscopy (13C-NMR). The cure behavior of PBSA was investigated by using Differential Scanning Calorimetry (DSC), and the thermal and oxidative stability of cured PBSA were studied by Thermogravimetric Analysis (TGA) under nitrogen and air, respectively, the results indicated that ceramics derived from PBS

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7

Wang, Yuxuan, Yuke Zhong, Qifeng Shi, and Sen Guo. "Study of the Preparation and Properties of TPS/PBSA/PLA Biodegradable Composites." Journal of Composites Science 5, no. 2 (2021): 48. http://dx.doi.org/10.3390/jcs5020048.

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Thermoplastic starch/butyl glycol ester copolymer/polylactic acid (TPS/PBSA/PLA) biodegradable composites were prepared by melt-mixing. The structure, microstructure, mechanical properties and heat resistance of the TPS/PBSA/PLA composites were studied by Fourier-transform infrared spectrometry (FTIR), scanning electron microscopy (SEM), tensile test and thermogravimetry tests, respectively. The results showed that PBSA or PLA could bind to TPS by hydrogen bonding. SEM analysis showed that the composite represents an excellent dispersion and satisfied two-phase compatibility when the PLA, TPS

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8

Ohtaki, Shinsaku, Hiroshi Maeda, Toru Takahashi, et al. "Novel Hydrophobic Surface Binding Protein, HsbA, Produced by Aspergillus oryzae." Applied and Environmental Microbiology 72, no. 4 (2006): 2407–13. http://dx.doi.org/10.1128/aem.72.4.2407-2413.2006.

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ABSTRACT Hydrophobic surface binding protein A (HsbA) is a secreted protein (14.5 kDa) isolated from the culture broth of Aspergillus oryzae RIB40 grown in a medium containing polybutylene succinate-co-adipate (PBSA) as a sole carbon source. We purified HsbA from the culture broth and determined its N-terminal amino acid sequence. We found a DNA sequence encoding a protein whose N terminus matched that of purified HsbA in the A. ozyzae genomic sequence. We cloned the hsbA genomic DNA and cDNA from A. oryzae and constructed a recombinant A. oryzae strain highly expressing hsbA. Orthologues of H

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9

Wang, Jie-Mao, Hao Wang, Erh-Chiang Chen, Yun-Ju Chen, and Tzong-Ming Wu. "Role of Organically-Modified Zn-Ti Layered Double Hydroxides in Poly(Butylene Succinate-Co-Adipate) Composites: Enhanced Material Properties and Photodegradation Protection." Polymers 13, no. 13 (2021): 2181. http://dx.doi.org/10.3390/polym13132181.

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In this research, the effects of Zn-Ti layered double hydroxide (Zn-Ti LDH) as a UV-protection additive, which was added to the poly(butylene succinate-co-adipate) (PBSA) matrix, were investigated. Stearic acid was used to increase the hydrophobicity of Zn-Ti LDH via ion-exchange method. Transmission electron microscopy images of PBSA composites showed that modified Zn-Ti LDH (m-LDH) well-dispersed in the polymer matrix. Due to the effect of heterogeneous nucleation, the crystallization temperature of the composite increased to 52.9 °C, and the accompanying crystallinity increased to 31.0% wit

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Bhatavdekar, J. M., D. D. Patel, H. H. Vora, and D. B. Balar. "Squamous Cell Carcinoma Antigen and Protein-Bound Sialic Acid in the Management of Head and Neck Cancer." International Journal of Biological Markers 6, no. 4 (1991): 237–40. http://dx.doi.org/10.1177/172460089100600404.

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Serum squamous cell carcinoma antigen (SCCAg) and protein-bound sialic acid (PBSA) were measured in 43 head and neck cancer patients and 50 controls. SCCAg and PBSA were correlated with clinical stage, histological grade, presence/absence of keratin and disease course. Patients with advanced cancer (stage III and IV) and grade III tumors had higher PBSA levels but no such difference was observed for SCCAg. Head and neck cancer patients were grouped according to the disease status i.e. a) patients who developed recurrence and b) who responded to the adjuvant therapies. There was an excellent co

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11

Studziński, Waldemar, and Alicja Gackowska. "Removal of 2-phenylbenzimidazole-5-sulfonic acid using heterogeneous photocatalysis." Acta Innovations, no. 28 (July 1, 2018): 5–13. http://dx.doi.org/10.32933/actainnovations.28.1.

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UV filters are classified as environmental pollutants (emerging pollutants). One of the most frequently detected UV filters in real samples is 2-phenylbenzimidazole-5-sulfonic acid (PBSA). It has been shown that conventional technologies applied in sewage treatment plants are not adapted for complete removal of sunscreen agents. Therefore, there is a trend to undertake activities leading to improvement of water quality by enhancing treatment methods. This is important due to the fact that in an aqueous environment, in the presence of UV radiation or sunlight irradation, PBSA generates reactive

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12

Altieri, Roberto, Maurizia Seggiani, Alessandro Esposito, Patrizia Cinelli, and Vitale Stanzione. "Thermoplastic Blends Based on Poly(Butylene Succinate-co-Adipate) and Different Collagen Hydrolysates from Tanning Industry—II: Aerobic Biodegradation in Composting Medium." Journal of Polymers and the Environment 29, no. 10 (2021): 3375–88. http://dx.doi.org/10.1007/s10924-021-02124-3.

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AbstractTwo different raw hydrolyzed collagens (HCs), by-products of the Tannery industry, were investigated in blends with a bioplastic, as poly(butylene succinate-co-adipate) (PBSA), for the production of thermoplastic items for possible applications in agriculture. Chemical characterization of selected PBSA/HC blends and phytotoxicity assays on garden cress seeds (Lepidium sativum L.), used as spy species, were carried out; in addition, biodegradation and disintegration of specimens were assessed under controlled composting conditions at different temperature (58 and 25 °C). Although one of

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13

Li, Anbang. "Performance comparison of Poisson–Boltzmann equation solvers DelPhi and PBSA in calculation of electrostatic solvation energies." Journal of Theoretical and Computational Chemistry 13, no. 05 (2014): 1450040. http://dx.doi.org/10.1142/s0219633614500400.

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Many Poisson–Boltzmann equation (PBE) solvers have been developed to calculate electrostatic energy of biomolecules, and each PBE solver has its advantages. In this study two PBE solvers — DelPhi and PBSA module in AMBER — are compared in terms of calculation results, convergence and program-running time by calculating the electrostatic solvation energy for a test set composed of 4 Kirkwood models and another test set of 25 protein structures. The protein structures were pretreated by AMBER and AMBER99SB force field parameters were used in all calculations. It is found that (i) At fine grids,

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14

Qi, Zhi Guo, Jin Nan Chen, Bao Hua Guo, and Yu Zhang. "Effects of Attapulgite on the Isothermal Crystallization Behavior of Poly(Butylene Succinate-co-Butylene Adipate)." Advanced Materials Research 791-793 (September 2013): 56–59. http://dx.doi.org/10.4028/www.scientific.net/amr.791-793.56.

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Poly (butylene succinate-co-butylene adipate)/attapulgite nanocomposites were prepared by melt mixing in a HAAKE mixer. The crystallization kinetics of PBSA and its nanocomposites was studied under isothermal conditions by differential scanning calorimetr. The isothermal crystallization kinetics results indicated that attapulgite can induce heterogeneous nucleation, resulting in an improvement on the crystallization temperature and crystallization rate. Both the PBSA and its nanocomposites were correlated to the spherulitic growth form.

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15

Xia, Wenjing, Nianqing Zhu, Zhongbin Ni, and Mingqing Chen. "Fabrication and Characterization of Biodegradable Composites from Poly (Butylene Succinate-Co-Butylene Adipate) and Taihu Lake Blue Algae." Advanced Composites Letters 26, no. 5 (2017): 096369351702600. http://dx.doi.org/10.1177/096369351702600501.

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Biodegradable composites from poly (butylene succinate-co-butylene adipate) (PBSA) and Taihu Lake (Wuxi, China) blue algae were prepared by melt blending. The property and structure of biocomposites were investigated. By adding extra amount of water to blue algae, the formulated blue algae acted as a plastic in the composites during blending, and exhibited a reinforcing effect on the PBSA matrix. With increasing blue algae content, the thermal stability of the composites decreased; the tensile strength at break and elongation at break of the composites reduced, but the Young's modulus of the c

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16

Revington, Nick, and Martine August. "Making a market for itself: The emergent financialization of student housing in Canada." Environment and Planning A: Economy and Space 52, no. 5 (2019): 856–77. http://dx.doi.org/10.1177/0308518x19884577.

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This paper demonstrates the infiltration of finance into increasingly niche real estate sectors, taking the example of the emergent Canadian purpose-built student accommodation (PBSA) sector since 2011. Drawing on a novel database of PBSA, qualitative document analysis, and key informant interviews, we uncover the business strategies and geographic patterns of investment in the sector. We then consider the local impacts of this phenomenon in Waterloo, Ontario, the country’s largest PBSA market, where finance-driven new-build studentification has contributed to higher housing costs and age segr

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17

Steeves, Diane M., Richard Farrell, and Jo Ann Ratto. "Investigation of Polybutylene Succinate-co-Adipate (PBSA)/Montmorillonite Layered Silicate (MLS) Melt-Processed Nanocomposites." Journal of Biobased Materials and Bioenergy 1, no. 1 (2007): 94–108. http://dx.doi.org/10.1166/jbmb.2007.1983.

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Biodegradable nanocomposites were prepared with polybutylene succinate adipate (PBSA) and three organically modified montmorillonite layered silicates (MLSs) by melt-extrusion methods at three screw speeds (20, 40, and 60 rpm) to determine the interaction and properties of the polymer/MLS nanocomposites. The samples were evaluated by X-ray diffraction (XRD) and transmission electron microscopy (TEM) to determine the level of MLS interaction with PBSA. All formulations formed varying degrees of intercalation regardless of the modification of the MLS or the variation of the screw speed upon melt

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18

Duan, Jiu Fang, Heng Zhao, Xiao Jian Zhang, Zi Yu Li, Ling Ling Shi, and Guang Jie Zhao. "The Preparation of a Novel Environmentally Friendly Green Antimicrobial Packaging Film." Applied Mechanics and Materials 151 (January 2012): 665–67. http://dx.doi.org/10.4028/www.scientific.net/amm.151.665.

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Antimicrobial packaging is a hot research in food packaging research. A new type of antibacterial packaging film preparation was introduced in this paper. The new composite membrane was successfully prepared by using poly (succinic acid - adipic acid - butanediol) ester (PBSA) film as the base film through surface grafted approach, and nano-silver ions were used as antimicrobial agent in the antimicrobial film. The results showed that the new PBSA film has a good antibacterial antibacterial properties, and the best antibacterial agent formulations have been identified.

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19

Aliotta, Laura, Vito Gigante, Maria-Beatrice Coltelli, and Andrea Lazzeri. "Volume Change during Creep and Micromechanical Deformation Processes in PLA–PBSA Binary Blends." Polymers 13, no. 14 (2021): 2379. http://dx.doi.org/10.3390/polym13142379.

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In this paper, creep measurements were carried out on poly(lactic acid) (PLA) and its blends with poly(butylene succinate-adipate) (PBSA) to investigate the specific micromechanical behavior of these materials, which are promising for replacing fossil-based plastics in several applications. Two different PBSA contents at 15 and 20 wt.% were investigated, and the binary blends were named 85-15 and 80-20, respectively. Measurements of the volume strain, using an optical extensometer, were carried out with a universal testing machine in creep configuration to determine, accompanied by SEM images,

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Poli, Giulio, Carlotta Granchi, Flavio Rizzolio, and Tiziano Tuccinardi. "Application of MM-PBSA Methods in Virtual Screening." Molecules 25, no. 8 (2020): 1971. http://dx.doi.org/10.3390/molecules25081971.

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Computer-aided drug design techniques are today largely applied in medicinal chemistry. In particular, receptor-based virtual screening (VS) studies, in which molecular docking represents the gold standard in silico approach, constitute a powerful strategy for identifying novel hit compounds active against the desired target receptor. Nevertheless, the need for improving the ability of docking in discriminating true active ligands from inactive compounds, thus boosting VS hit rates, is still pressing. In this context, the use of binding free energy evaluation approaches can represent a profita

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Thompson, David C., Christine Humblet, and Diane Joseph-McCarthy. "Investigation of MM-PBSA Rescoring of Docking Poses." Journal of Chemical Information and Modeling 48, no. 5 (2008): 1081–91. http://dx.doi.org/10.1021/ci700470c.

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Martins, Sílvia A., Marta A. S. Perez, Irina S. Moreira, Sérgio F. Sousa, M. J. Ramos, and P. A. Fernandes. "Computational Alanine Scanning Mutagenesis: MM-PBSA vs TI." Journal of Chemical Theory and Computation 9, no. 3 (2013): 1311–19. http://dx.doi.org/10.1021/ct4000372.

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23

Coiai, Serena, Maria Laura Di Lorenzo, Patrizia Cinelli, Maria Cristina Righetti, and Elisa Passaglia. "Binary Green Blends of Poly(lactic acid) with Poly(butylene adipate-co-butylene terephthalate) and Poly(butylene succinate-co-butylene adipate) and Their Nanocomposites." Polymers 13, no. 15 (2021): 2489. http://dx.doi.org/10.3390/polym13152489.

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Poly(lactic acid) (PLA) is the most widely produced biobased, biodegradable and biocompatible polyester. Despite many of its properties are similar to those of common petroleum-based polymers, some drawbacks limit its utilization, especially high brittleness and low toughness. To overcome these problems and improve the ductility and the impact resistance, PLA is often blended with other biobased and biodegradable polymers. For this purpose, poly(butylene adipate-co-butylene terephthalate) (PBAT) and poly(butylene succinate-co-butylene adipate) (PBSA) are very advantageous copolymers, because t

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SHI, JUYING, ZHUAN LU, QIANLING ZHANG, MINGLIANG WANG, CHUNG F. WONG, and JIANHONG LIU. "SUPPLEMENTING THE PBSA APPROACH WITH QUANTUM MECHANICS TO STUDY THE BINDING BETWEEN CDK2 AND N2-SUBSTITUTED O6-CYCLOHEXYLMETHOXYGUANINE INHIBITORS." Journal of Theoretical and Computational Chemistry 09, no. 03 (2010): 543–59. http://dx.doi.org/10.1142/s0219633610005876.

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Because classical Poisson–Boltzman Surface Area (PBSA) model does not allow re-polarization of charges and does not account for charge transfer when a ligand binds to a protein, we have examined a hybrid approach in which we describe the protein–ligand interface by quantum mechanics and the rest of the system with the classical PBSA model. We found this approach to rank order the binding of five N2 -substituted O6 -cyclohexylmethoxyguanine inhibitors to CDK2 (cyclin-dependent kinase 2) properly. The calculated binding free energy correlated well with experimental Log(IC50) with a correlation c

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Uciechowska, Urszula, Jörg Schemies, Michael Scharfe, et al. "Binding free energy calculations and biological testing of novel thiobarbiturates as inhibitors of the human NAD+ dependent histone deacetylase Sirt2." MedChemComm 3, no. 2 (2012): 167–73. http://dx.doi.org/10.1039/c1md00214g.

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Sun, Huiyong, Youyong Li, Mingyun Shen, et al. "Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring." Phys. Chem. Chem. Phys. 16, no. 40 (2014): 22035–45. http://dx.doi.org/10.1039/c4cp03179b.

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27

El Hassab, Mahmoud A., Tamer M. Ibrahim, Aly A. Shoun, et al. "In silico identification of potential SARS COV-2 2′-O-methyltransferase inhibitor: fragment-based screening approach and MM-PBSA calculations." RSC Advances 11, no. 26 (2021): 16026–33. http://dx.doi.org/10.1039/d1ra01809d.

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Fang, Liang, Xiaojian Wang, Meiyang Xi, Tianqi Liu, and Dali Yin. "Assessing the ligand selectivity of sphingosine kinases using molecular dynamics and MM-PBSA binding free energy calculations." Molecular BioSystems 12, no. 4 (2016): 1174–82. http://dx.doi.org/10.1039/c6mb00067c.

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29

Huang, Kaifang, Song Luo, Yalong Cong, Susu Zhong, John Z. H. Zhang, and Lili Duan. "An accurate free energy estimator: based on MM/PBSA combined with interaction entropy for protein–ligand binding affinity." Nanoscale 12, no. 19 (2020): 10737–50. http://dx.doi.org/10.1039/c9nr10638c.

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30

Cassella, J. P., H. Shimizu, A. Ishida-Yamamoto, and R. A. J. Eady. "The use of 1nm silver enhanced gold probes for the detection of skin antigens." Proceedings, annual meeting, Electron Microscopy Society of America 48, no. 3 (1990): 902–3. http://dx.doi.org/10.1017/s0424820100162077.

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1nm colloidal gold with silver enhancement has been used in conjunction with a low-temperature post-embedding (post-E) technique for the demonstration of skin antigens at both the light microscopic (LM) and electron microscopic (EM) levels.Keratin filaments and basement membrane zone (BMZ) associated antigens in normal human skin (NHS) were immunolabelled using antibodies against keratin 14, 10, and 1, the carboxy-terminus and collagenous portion of type VII collagen, type IV collagen and bullous pemphigoid antigen (BP-Ag).Fresh samples of NHS were cryoprotected in 15% glycerol, cryofixed in p

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Fogolari, Federico, Alessandro Brigo, and Henriette Molinari. "Protocol for MM/PBSA Molecular Dynamics Simulations of Proteins." Biophysical Journal 85, no. 1 (2003): 159–66. http://dx.doi.org/10.1016/s0006-3495(03)74462-2.

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Kawatkar, Sameer, Demetri Moustakas, Matthew Miller, and Diane Joseph-McCarthy. "Virtual fragment screening: exploration of MM-PBSA re-scoring." Journal of Computer-Aided Molecular Design 26, no. 8 (2012): 921–34. http://dx.doi.org/10.1007/s10822-012-9590-x.

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Wang, Rui-Ge, Hong-Xing Zhang, and Qing-Chuan Zheng. "Revealing the binding and drug resistance mechanism of amprenavir, indinavir, ritonavir, and nelfinavir complexed with HIV-1 protease due to double mutations G48T/L89M by molecular dynamics simulations and free energy analyses." Physical Chemistry Chemical Physics 22, no. 8 (2020): 4464–80. http://dx.doi.org/10.1039/c9cp06657h.

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Sun, Huiyong, Youyong Li, Sheng Tian, Lei Xu, and Tingjun Hou. "Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set." Phys. Chem. Chem. Phys. 16, no. 31 (2014): 16719–29. http://dx.doi.org/10.1039/c4cp01388c.

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Using different evaluation strategies, we systemically evaluated the performance of MM/GBSA and MM/PBSA methodologies based on more than 1800 protein–ligand crystal structures in the PDBbind database.

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35

Aliotta, Laura, Alessandro Vannozzi, Ilaria Canesi, Patrizia Cinelli, Maria-Beatrice Coltelli, and Andrea Lazzeri. "Poly(lactic acid) (PLA)/Poly(butylene succinate-co-adipate) (PBSA) Compatibilized Binary Biobased Blends: Melt Fluidity, Morphological, Thermo-Mechanical and Micromechanical Analysis." Polymers 13, no. 2 (2021): 218. http://dx.doi.org/10.3390/polym13020218.

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In this work poly(lactic) acid (PLA)/poly(butylene succinate-co-adipate) (PBSA) biobased binary blends were investigated. PLA/PBSA mixtures with different compositions of PBSA (from 15 up to 40 wt.%) were produced by twin screw-extrusion. A first screening study was performed on these blends that were characterized from the melt fluidity, morphological and thermo-mechanical point of view. Starting from the obtained results, the effect of an epoxy oligomer (EO) (added at 2 wt.%) was further investigated. In this case a novel approach was introduced studying the micromechanical deformation proce

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Aliotta, Laura, Alessandro Vannozzi, Ilaria Canesi, Patrizia Cinelli, Maria-Beatrice Coltelli, and Andrea Lazzeri. "Poly(lactic acid) (PLA)/Poly(butylene succinate-co-adipate) (PBSA) Compatibilized Binary Biobased Blends: Melt Fluidity, Morphological, Thermo-Mechanical and Micromechanical Analysis." Polymers 13, no. 2 (2021): 218. http://dx.doi.org/10.3390/polym13020218.

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In this work poly(lactic) acid (PLA)/poly(butylene succinate-co-adipate) (PBSA) biobased binary blends were investigated. PLA/PBSA mixtures with different compositions of PBSA (from 15 up to 40 wt.%) were produced by twin screw-extrusion. A first screening study was performed on these blends that were characterized from the melt fluidity, morphological and thermo-mechanical point of view. Starting from the obtained results, the effect of an epoxy oligomer (EO) (added at 2 wt.%) was further investigated. In this case a novel approach was introduced studying the micromechanical deformation proce

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37

Wang, Lei, Qi-Chao Bao, Xiao-Li Xu, et al. "Discovery and identification of Cdc37-derived peptides targeting the Hsp90–Cdc37 protein–protein interaction." RSC Advances 5, no. 116 (2015): 96138–45. http://dx.doi.org/10.1039/c5ra20408a.

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In order to explore the key residues of the Hsp90–Cdc37 binding interface for further design of peptide inhibitors, a combined strategy of molecular dynamics simulation and MM-PBSA analysis was performed.

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Mikurova, A. V., and V. S. Skvortsov. "Prediction of Progestin Affinity for the Human Progesterone Receptor Based on Corrected RBA Data." Biomedical Chemistry: Research and Methods 1, no. 4 (2018): e00080. http://dx.doi.org/10.18097/bmcrm00080.

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The modeling of complexes of 3 sets of steroid and nonsteroidal progestins with the ligand-binding domain of the nuclear progesterone receptor was performed. Molecular docking procedure, long-term simulation of molecular dynamics and subsequent analysis by MM-PBSA (MM-GBSA) were used to model the complexes. Using the characteristics obtained by the MM-PBSA method two data sets of steroid compounds obtained in different scientific groups a prediction equation for the value of relative binding activity (RBA) was constructed. The RBA value was adjusted so that in all samples the actual activity w

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Zhou, Zhi-Guang, Qi-Zheng Yao, Dong Lei, Qing-Qing Zhang, and Ji Zhang. "Investigations on the mechanisms of interactions between matrix metalloproteinase 9 and its flavonoid inhibitors using a combination of molecular docking, hybrid quantum mechanical/molecular mechanical calculations, and molecular dynamics simulations." Canadian Journal of Chemistry 92, no. 9 (2014): 821–30. http://dx.doi.org/10.1139/cjc-2014-0180.

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Many experimental studies have found that flavonoids can inhibit the activities of matrix metalloproteinases (MMPs), but the relevant mechanisms are still unclear. In this paper, the interaction mechanisms of MMP-9 with its five flavonoid inhibitors are investigated using a combination of molecular docking, hybrid quantum mechanical and molecular mechanical (QM/MM) calculations, and molecular dynamics simulations. The molecular dynamics simulation results show a good linear correlation between the calculated binding free energies of QM/MM−Poisson–Boltzmann surface area (PBSA) and the experimen

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Kumari, Rashmi, Rajendra Kumar, and Andrew Lynn. "g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations." Journal of Chemical Information and Modeling 54, no. 7 (2014): 1951–62. http://dx.doi.org/10.1021/ci500020m.

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Karnati, Konda Reddy, Yixuan Wang, and Yongli Du. "Exploring the binding mode and thermodynamics of inverse agonists against estrogen-related receptor alpha." RSC Advances 10, no. 28 (2020): 16659–68. http://dx.doi.org/10.1039/c9ra10697a.

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All-atom MD simulations were for the first time carried out for the complexes of inverse agonists and ERRα, and their binding free energies were also calculated with MM-PBSA to quantitatively discuss the binding of the inverse agonists with ERRα.

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Wang, Xiaowen, and Wenjin Li. "Comparative Study of Interactions between Human cGAS and Inhibitors: Insights from Molecular Dynamics and MM/PBSA Studies." International Journal of Molecular Sciences 22, no. 3 (2021): 1164. http://dx.doi.org/10.3390/ijms22031164.

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Recent studies have identified cyclic GMP-AMP synthase (cGAS) as an important target for treating autoimmune diseases, and several inhibitors of human cGAS (hcGAS) and their structures in complexation with hcGAS have been reported. However, the mechanisms via which these inhibitors interact with hcGAS are not completely understood. Here, we aimed to assess the performance of molecular mechanics/Poisson–Boltzmann solvent-accessible surface area (MM/PBSA) in evaluating the binding affinity of various hcGAS inhibitors and to elucidate their detailed interactions with hcGAS from an energetic viewp

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Weng, Gaoqi, Ercheng Wang, Fu Chen, Huiyong Sun, Zhe Wang, and Tingjun Hou. "Assessing the performance of MM/PBSA and MM/GBSA methods. 9. Prediction reliability of binding affinities and binding poses for protein–peptide complexes." Physical Chemistry Chemical Physics 21, no. 19 (2019): 10135–45. http://dx.doi.org/10.1039/c9cp01674k.

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Determination of protein–peptide interactions is critical to gain an in-depth understanding of the protein–protein interaction network. Computational approaches, especially MM/PBSA and MM/GBSA, are powerful tools to predict the binding affinities and identify the correct binding poses for protein–peptide systems.

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Zazeri, Gabriel, Ana Paula Ribeiro Povinelli, Marcelo de Freitas Lima, and Marinônio Lopes Cornélio. "Detailed Characterization of the Cooperative Binding of Piperine with Heat Shock Protein 70 by Molecular Biophysical Approaches." Biomedicines 8, no. 12 (2020): 629. http://dx.doi.org/10.3390/biomedicines8120629.

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In this work, for the first time, details of the complex formed by heat shock protein 70 (HSP70) independent nucleotide binding domain (NBD) and piperine were characterized through experimental and computational molecular biophysical methods. Fluorescence spectroscopy results revealed positive cooperativity between the two binding sites. Circular dichroism identified secondary conformational changes. Molecular dynamics along with molecular mechanics Poisson Boltzmann surface area (MM/PBSA) reinforced the positive cooperativity, showing that the affinity of piperine for NBD increased when piper

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Bea, I., E. cervello, P. Kollman, and C. jaime. "Molecular Recognition by beta-Cyclodextrin Derivatives: FEP vs MM / PBSA Study." Combinatorial Chemistry & High Throughput Screening 4, no. 8 (2001): 605–11. http://dx.doi.org/10.2174/1386207013330689.

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Yam, Wai Keat, and Habibah A. Wahab. "Molecular Insights into 14-Membered Macrolides Using the MM-PBSA Method." Journal of Chemical Information and Modeling 49, no. 6 (2009): 1558–67. http://dx.doi.org/10.1021/ci8003495.

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Nunes, Rafael, Diogo Vila-Viçosa та Paulo J. Costa. "Tackling Halogenated Species with PBSA: Effect of Emulating the σ-Hole". Journal of Chemical Theory and Computation 15, № 7 (2019): 4241–51. http://dx.doi.org/10.1021/acs.jctc.9b00106.

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Kuhn, Bernd, Paul Gerber, Tanja Schulz-Gasch, and Martin Stahl. "Validation and Use of the MM-PBSA Approach for Drug Discovery." Journal of Medicinal Chemistry 48, no. 12 (2005): 4040–48. http://dx.doi.org/10.1021/jm049081q.

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Wang, Ruyin, Shifeng Wang, and Yong Zhang. "Morphology, rheological behavior, and thermal stability of PLA/PBSA/POSS composites." Journal of Applied Polymer Science 113, no. 5 (2009): 3095–102. http://dx.doi.org/10.1002/app.30333.

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Malwela, Thomas, and Suprakas Sinha Ray. "Enzymatic degradation behavior of nanoclay reinforced biodegradable PLA/PBSA blend composites." International Journal of Biological Macromolecules 77 (June 2015): 131–42. http://dx.doi.org/10.1016/j.ijbiomac.2015.03.018.

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