Coarse-grained molecular dynamics study of membrane distillation through meso-size graphene channels by Zhang, Hui, Liu, Bo, Kieu, Hieu Trung, Wu, Mao See, Zhou, Kun, Law, Adrian Wing-Keung

“…The flux is highest when the channel opening is 2 nm, after which the dominant transport of water molecules inside the channel transit from surface diffusion to activated Knudsen transport. …”
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The dual interactions of p53 with MDM2 and p300 : implications for the design of MDM2 inhibitors by Kannan, Srinivasaraghavan, Partridge, Anthony William, Lane, David P., Verma, Chandra Shekhar

“…In addition to the development of small molecules, there has been interest in developing constrained (stapled) peptide inhibitors. …”
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Single microcolony diffusion analysis in Pseudomonas aeruginosa biofilms by Sankaran, Jagadish, Tan, Nicholas John Jie Hao, But, Ka Pui, Cohen, Yehuda, Rice, Scott A., Wohland, Thorsten

“…Positively charged dextran molecules and positively charged antibiotic tobramycin preferentially partitioned into the biofilm and remained mobile inside the microcolony, albeit with a reduced diffusion coefficient. …”
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Non-nucleoside inhibitors of Zika virus RNA-dependent RNA polymerase by Gharbi-Ayachi, Aïcha, Santhanakrishnan, Sridhar, Wong, Yee Hwa, Chan, Kitti Wing Ki, Tan, Siok Thing, Bates, Roderick Wayland, Vasudevan, Subhash G., El Sahili, Abbas, Lescar, Julien

“…Together with efforts to develop a vaccine, the discovery of antiviral molecules is important to control ZIKV infections and to prevent its most severe symptoms. …”
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Incorporating G-C pair-recognizing Guanidinium into PNAs for sequence and structure specific recognition of dsRNAs over dsDNAs and ssRNAs by Krishna, Manchugondanahalli S., Wang, Zhenzhang, Zheng, Liangzhen, Bowry, Jogesh, Ong, Alan Ann Lerk, Mu, Yuguang, Prabakaran, Mookkan, Chen, Gang

“…Guanidinium is often present in proteins and small molecules for the recognition of G bases in nucleic acids, in cell-penetrating carriers, and in bioactive drug molecules, which might be due to the fact that guanidinium is amphiphilic and has unique hydrogen bonding and stacking properties. …”
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Accurate machine learning models based on small dataset of energetic materials through spatial matrix featurization methods by Chen, Chao, Liu, Danyang, Deng, Siyan, Zhong, Lixiang, Chan, Serene Hay Yee, Li, Shuzhou, Hng, Huey Hoon

“…Our ML models are applied to predict ρcrystal and Hf,solid of CHON-based molecules of the 150 million sized PubChem database, and screened out 56 candidates with competitive detonation performance and reasonable chemical structures. …”
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Highly robust interfacially polymerized PA layer on thermally responsive semi-IPN hydrogel: toward on-demand tuning of porosity and surface charge by Gupta, Nupur, Liang, Yen Nan, Chew, Jia Wei, Hu, Xiao

“…Hydrogel composites with skin layer that allows fast and selective rejection of molecules possess high potential for numerous applications, including sample preconcentration for point-of-use detection and analysis. …”
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Competition between reversible capture of CO₂ and release of CO₂•− using electrochemically reduced quinones in acetonitrile solutions by Tam, Si Man, Tessensohn, Malcolm Eugene, Tan, Jaeyu, Subrata, Arnold, Webster, Richard David

“…It is proposed that a complex is formed between the reduced quinone andnCO2molecules, [Q(CO2)n]2-, that allows the dianion to be formed at a lower energy (voltage) compared to under an Ar(g) atmosphere. …”
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Chiral molecular nanosilicas by Zong, Zhaohui, Hao, Aiyou, Xing, Pengyao, Zhao, Yanli

“…Incorporation of molecular nanoparticles into chiral aggregates either by chiral matrices or self-assembly allows for the transfer of supramolecular chirality, yet the construction of intrinsic chirality with atomic precision in discrete molecules remains a great challenge. In this work, we present a molecular folding strategy to construct giant POSS molecules with inherent chirality. …”
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Boosting electrocatalytic hydrogen evolution with anodic oxidative upgrading of formaldehyde over trimetallic carbides by Du, Xiangbowen, Wei, Tong, Tan, Mingwu, Kobayashi, Hisayoshi, Peng, Zhengxin, Zhu, Hongliang, Jin, Zhikang, Song, Junjie, Liu, Wen, Li, Renhong

“…Coupling the electrochemical oxidative upgrading of organic molecules with hydrogen evolution reaction could enable the energy-efficient production of H2 from renewable electricity with simultaneous chemical production. …”
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Au atoms anchored on amorphous C₃N₄ for single-site Raman enhancement by Yu, Jian, Chen, Chao, Zhang, Qinghua, Lin, Jie, Yang, Xiuyi, Gu, Lin, Zhang, Hui, Liu, Zhi, Wang, Yu, Zhang, Shuo, Wang, Xiaotian, Guo, Lin

“…The SAERS effect is attributed to the synergistic effect of Au single atoms anchored on amorphous C3N4, which increases the dipole moment and polarizability of molecules, enhancing the Raman signal of probe molecules. …”
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A multi-layered graphene based gas sensor platform for discrimination of volatile organic compounds via differential intercalation by Inanc, Dilce Ozkendir, Ng, Zhi Kai, Baskurt, Mehmet, Keles, Berfin, Vardar, Gokay, Sahin, Hasan, Tsang, Siu Hon, Palaniappan, Alagappan, Yildiz, Umit Hakan, Teo, Edwin Hang Tong

“…This hypothesis is verified by density functional theory calculations, which revealed that the adsorption of EtOH molecules on the graphene surface is more energetically favorable as compared to that of MeOH molecules, thereby inhibiting their intercalation within the layered graphene morphologies. …”
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Potassium aluminium sulphate (Alum) inhibits growth of human axillary malodor-producing skin flora in vitro / Hassanain Al-Talib … [et al.] by Al-Talib, Hassanain, Mohd Nasir, Nur Izzati Syamimi, Yaziz, Hafizuddin, Zulkafli, Nur Fatihah, Adani, Nur Aqidah, Noor Rashidi, Ahmad Ikhwan, Murugaiah, Chandrika, Shaari, Syahrul Azlin

“…Introduction: Axillary malodor is caused by microbial biotransformation of non-smelling molecules present in apocrine secretions, into volatile odorous molecules. …”
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Potassium aluminium sulphate (Alum) inhibits growth of human axillary malodor producing skin flora in vitro by Hassanain Al-Talib, Nur Izzati Syamimi Mohd Nasir, Hafizuddin Yaziz, Nur Fatihah Zulkafli, Nur Aqidah Adani, Ahmad Ikhwan Noor Rashidi, Chandrika Murugaiah, Syahrul Azlin Shaari

“…Introduction: Axillary malodor is caused by microbial biotransformation of non-smelling molecules present in apocrine secretions, into volatile odorous molecules. …”
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An efficient red–black skewed modified accelerated arithmetic mean iterative method for solving two-dimensional poisson equation by Azali Saudi, A’Qilah Ahmad Dahalan

“…These symmetrical computational molecules of red and black nodes can be seen for the modified variants MAM and MAAM, and their corresponding skewed variants SkMAM and SkMAAM. …”
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Computational probing of Nigella sativa bioactive metabolites against chikungunya nsP2 cysteine protease by Sushil Kumar, Gourav Choudhir, Sakshi Sharma, Y. Vimala, Nidhi Joshi, Abhay Tiwari, Garima Singh, Mohammad Javed Ansari, Mohd Khalizan Sabullah, R.Z. Sayyed, Tahani Awad Alahmadi

“…Virtual screening of 27 selected molecules was performed using AutoDock Vina. Top four molecules Kaempferol, (-)-Epicatechin, (+)-Catechin, and Apigenin with the least binding energy were taken for molecular docking employing AUTODOCK4. …”
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Formation of inclusion complex of curcumin and tetrahydrocurcumin prevents angiogenesis by inhibiting VEGF activity: an in-silico study by Dewi, Firli Rahmah Primula, Tambunan, Ulie Vianissa Dwiutami, Bari, Putri Amatul, Farid, Muhammad Ardiansyah, Anjani, Nadira Aisha, Wahyuningsih, Sri Puji Astuti, Saik, Amy Yi Hsan, Yong, Yoke Keong, Lim, Vuanghao, Tan, Wen Nee, Alshawsh, Mohammed Abdullah Mahdi

“…The results of the study demonstrated that both the curcumin- and THC-inclusion complexes exhibit a lower requirement for binding free energy to interact with VEGFR compared to curcumin or THC molecules alone. When VEGFR binds with curcumin, the curcumin-inclusion complex, or the THC-inclusion complex before interacting with VEGF, there is a notable increase in the binding free energy for the VEGF-VEGFR interaction. …”
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Characterization and optimization of the glyoxalation of a methanol-fractionated alkali lignin using response surface methodology by Ang, Aikfei, Ashaari, Zaidon, Bakar, Edi Suhaimi, Ibrahim, Nor Azowa

“…The gel permeation chromatography (GPC) results indicated that depolymerization of lignin molecules occurred during the glyoxalation process. …”
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Enhancement of fexural modulus and strength of epoxy nanocomposites with the inclusion of functionalized GNPs using Tween 80 by Wan Ab Halim, Wan Zateel Aqmaer, Junid, Ramli, Sazali, Norazliane, Januar Parlaungan Siregar, Januar Parlaungan Siregar, Abd Razak, Jeeferie, Deni Fajar Fitriyana, Deni Fajar Fitriyana, Tezara Cionita, Tezara Cionita, Jaafar, Jamiluddin

“…Elementally, both ARGNPs and T80GNPs were found to contain carbon, oxygen, and sulfur, as indicated by the EDX spectrum, with the C/O ratio for T80GNPs being 34.7% higher than that for ARGNPs, suggesting the adsorption of Tween 80 molecules on the GNPs after functionalization. FTIR spectroscopy confrms the attachment of Tween 80 molecules on GNPs surface with T80GNPs spectrum indicated higher peak intensity than ARGNPs. …”
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Enhancement of fexural modulus and strength of epoxy nanocomposites with the inclusion of functionalized GNPs using Tween 80 by Wan Ab Halim, Wan Zateel Aqmaer, Junid, Ramli Junid, Sazali, Norazliane, Siregar, Januar Parlaungan, Abd Razak, Jeeferie, Fitriyana, Deni Fajar, Cionita, Tezara, Jaafar, Jamiluddin

“…Elementally, both ARGNPs and T80GNPs were found to contain carbon, oxygen, and sulfur, as indicated by the EDX spectrum, with the C/O ratio for T80GNPs being 34.7% higher than that for ARGNPs, suggesting the adsorption of Tween 80 molecules on the GNPs after functionalization. FTIR spectroscopy confrms the attachment of Tween 80 molecules on GNPs surface with T80GNPs spectrum indicated higher peak intensity than ARGNPs. …”
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