Revised Atomic Charges for OPLS Force Field Model of Poly(Ethylene Oxide): Benchmarks and Applications in Polymer Electrolyte by Chan-En Fang, Yi-Chen Tsai, Christoph Scheurer, Chi-Cheng Chiu

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Vapour–liquid equilibria of the OPLS (Optimized Potentials for Liquid Simulations) model for binary systems of alkanes and alkanes + alcohols by SLOBODAN P. SERBANOVIC, MILAN LJ. MIJAJLOVIC, IVONA R. RADOVIC, BOJAN D. DJORDJEVIC, MIRJANA LJ. KIJEVCANIN, EMILA M. DJORDJEVIC, ALEKSANDAR Z. TASIC

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Vapour-liquid equilibrium of the OPLS, optimized potentials for liquid simulations, model for binary systems of alkanes and alkanes + alcohols by Šerbanović Slobodan P., Mijajlović Milan LJ., Radović Ivona R., Đorđević Bojan D., Kijevčanin Mirjana LJ., Đorđević Emila M., Tasić Aleksandar Ž.

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The 1H NMR serum metabolomics response to a two meal challenge: a cross-over dietary intervention study in healthy human volunteers by Millie Rådjursöga, Helen M. Lindqvist, Anders Pedersen, Göran B. Karlsson, Daniel Malmodin, Carl Brunius, Lars Ellegård, Anna Winkvist

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Effect of treatment variables on the super-fast drying method on the properties of dried low-density oil palm lumber (OPL) by Chen, Yuen Ling

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Molecular dynamics simulation of nonisothermal crystallization of a single polyethylene chain and short polyethylene chains based on OPLS force field by Lv Yunlong, Ruan Chunlei

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Topologies, structures and parameter files for lipid simulations in GROMACS with the OPLS-aa force field: DPPC, POPC, DOPC, PEPC, and cholesterol by Waldemar Kulig, Marta Pasenkiewicz-Gierula, Tomasz Róg

“…In this data article we provide topologies and force field parameters files for molecular dynamics simulations of lipids in the OPLS-aa force field using the GROMACS package. This is the first systematic parameterization of lipid molecules in this force field. …”
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Effects of Three Extraction Methods on Avocado Oil Lipid Compounds Analyzed via UPLC-TOF-MS/MS with OPLS-DA by Yijun Liu, Qiuyu Xia, Yangyang Qian, Yu Kuang, Jiameng Liu, Lijing Lin

“…Effects of three extraction methods (squeezing extraction, supercritical carbon dioxide extraction, and aqueous extraction) on the species, composition, and contents of lipids in avocado oil were analyzed via ultra-performance liquid chromatography–time-of-flight tandem mass spectrometry (UPLC-TOF-MS/MS), and the differential components of lipids were revealed by OrthogonalPartialLeast Squares-DiscriminantAnalysis (OPLS-DA), S-plot combined with variable importance in the projection (VIP). …”
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Using OPLS-DA to Fingerprint Key Free Amino and Fatty Acids in Understanding the Influence of High Pressure Processing in New Zealand Clams by Muhammad Syahmeer How, Nazimah Hamid, Ye Liu, Kevin Kantono, Indrawati Oey, Mingfei Wang

“…This study demonstrates the applicability of OPLS-DA in identifying the key discriminating chemical components prior to traditional ANOVA analysis. …”
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On the properties of a single OPLS-UA model curcumin molecule in water, methanol and dimethyl sulfoxide. Molecular dynamics computer simulation results by T. Patsahan, J.M. Ilnytskyi, O. Pizio

“…The properties of model solutions consisting of a solute — single curcumin molecule in water, methanol and dimethyl sulfoxide solvents have been studied using molecular dynamics (MD) computer simulations in the isobaric-isothermal ensemble. The united atom OPLS force field (OPLS-UA) model for curcumin molecule proposed by us recently [J. …”
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Detection of Adulterants Metanil Yellow in Turmeric Powder Using Fourier Transform Infrared (FTIR) Spectroscopy Combined with Chemometrics OPLS-DA and PLS by Syahril Maulid Dia, Anggita Rosiana Putri, Luthfi Ahmad Muchlashi

“…Data was processed using multivariate calibration using OPLS-DA (Orthogonal Partial Least Squares Discriminant Analysis) and PLS (Partial Last Square). …”
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Using OPLS-DA to fingerprint key free amino and fatty acids in understanding the influence of high pressure processing in New Zealand clams by How, Muhammad Syahmeer, Hamid, Nazimah, Ye, Liu, Kantono, Kevin, Oey, Indrawati, Wang, Mingfei

“…This study demonstrates the applicability of OPLS-DA in identifying the key discriminating chemical components prior to traditional ANOVA analysis. …”

<i>Sphingopyxis</i> sp. Strain OPL5, an Isoprene-Degrading Bacterium from the Sphingomonadaceae Family Isolated from Oil Palm Leaves by Nasmille L. Larke-Mejía, Ornella Carrión, Andrew T. Crombie, Terry J. McGenity, J. Colin Murrell

“…Informed by these data, we obtained representatives of the most abundant isoprene degraders in enrichments, including <i>Sphingopyxis</i> strain OPL5 (Sphingomonadales), able to grow on isoprene as the sole source of carbon and energy. …”
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HPTLC-based metabolomics for the investigation of metabolic changes during plant development: The case study of Artemisia annua by Stanković-Jeremić Jovana, Gođevac Dejan, Ivanović Stefan, Simić Katarina, Trendafilova Antoaneta, Aćimović Milica, Milosavljević Slobodan

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Metabolomic Analysis Reveals Insights into Deterioration of Rice Quality during Storage by Qian Wang, Dong Zhang, Luyao Zhao, Jianlei Liu, Bo Shang, Weiqiao Yang, Xiaoliang Duan, Hui Sun

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The Effect of Monte Carlo, Molecular Dynamic and Langevin Dynamic by Reihaneh Sabbaghzadeh, Majid Monajjemi, Fatemeh Mollaamin, Shahrbano Oryan

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Effects of Varieties, Cultivation Methods, and Origins of <i>Citrus sinensis</i> ‘hongjiang’ on Volatile Organic Compounds: HS-SPME-GC/MS Analysis Coupled with OPLS-DA by Xiangwu Huang, Lihong Zhao, Sheng Pang, Yijun Liu, Jianrong Liu, Meiqian Zhang

“…They were well clustered in OPLS-DA and principal component analysis (PCA), and the seven groups were distinctly differentiated. …”
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The Outside of Port Limit (OPL) as a new maritime zone to overcome marine pollution due to oil sludge impacting the coast of Bintan, Indonesia to actualise sustainable development by Thahira Atika, Syofyan Syofirman, Daulay Zainul, Ferdi

“…Therefore, it is recommended to make a strategy to overcome this pollution with establish and regulate a new maritime zone, namely, outside of port Limit (OPL) in the United Nations Convention on the Law of the Sea (UNCLOS), thus littoral state can establish OPL in their territorial sea to monitor and prevent illegal sludgde oil discharges into the sea and especially the problem of oil sludge pollution in Bintan can be overcome. …”
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1H NMR Spectroscopy and MVA Analysis of Diplodus sargus Eating the Exotic Pest Caulerpa cylindracea by Sandra A. De Pascali, Laura Del Coco, Serena Felline, Ernesto Mollo, Antonio Terlizzi, Francesco P. Fanizzi

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Widely targeted metabolomics analysis of different Wuyi Shuixian teas and association with taste attributes by Hu Shang, Chensong Zhu, Weijiang Sun

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