In silico screening of sugar alcohol compounds to inhibit viral matrix protein VP40 of Ebola virus by Nagarajan, Nagasundaram, Yapp, Edward Kien Yee, Le, Nguyen Quoc Khanh, Yeh, Hui-Yuan

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Hodge theory and its applications to molecular data analysis by Koh, Ronald Joon Wei

“…Nevertheless, there are currently many methods to call TADs, all of which are not based on a rigorous topological mathematical model. …”
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Structure and functions of a metallo-beta-lactamase- like hypothetical protein bleg1_2437 from alkali-tolerant soil bacterium Bacillus lehensis G1 by Tan, Soo Huei

“…Although MBL is not ubiquitously found in all pathogenic bacteria, its presence is a public health concern. …”
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Effects of doping concentration on bond length and bond energy studied by Raman shift by Yang, Xuexian, Dong, Zhili, Sun, Chang Q.

“…Numerical reproduction of the measurements clarified that the host atom phonons involved interaction with all of its z neighbors, whereas the doping atom phonon only involved interaction with a dimer. …”
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Discovery of glucose-specific, peptide-based carbohydrate mimics using phage displayed random peptide libraries. by Yu, Limin.

“…As part of a larger project to establish general rules for peptide and peptidomimetic-based sugar mimicry, we have screened two phage display libraries (“C-X7-C” and “X12”) against a series of three glucose-binding plant lectins: Concanavalin A (Con A), Pisum Sativum Agglutinin (PSA), and Lens Culinaris Agglutinin (LCA), so as to discover ligands that bind ALL THREE lectins and therefore could act as true functional sugar mimics. …”
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Computational screening of FDA-approved hepatitis c drugs for inhibition of VEGFR2 in liver cancer by Roney, Miah, Issahaku, Abdul Rashid, Tufail, Nasir, Wilhelm, Anke, Mohd Fadhlizil Fasihi, Mohd Aluwi

“…Compared to the control compound, two FDA-approved HCV drugs (DB09102 and DB09027) were selected based on their binding energies and interactions with the target protein, which showed comparable binding energies. …”
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HLA-DQB1*05 subtypes and not DRB1*10:01 mediates risk in anti-IgLON5 disease by Yogeshwar, SM, Muñiz-Castrillo, S, Sabater, L, Peris-Sempere, V, Mallajosyula, V, Luo, G, Yan, H, Yu, E, Zhang, J, Lin, L, Fagundes Bueno, F, Ji, X, Picard, G, Rogemond, V, Pinto, AL, Heidbreder, A, Höftberger, R, Graus, F, Dalmau, J, Santamaria, J, Iranzo, A, Schreiner, B, Giannoccaro, MP, Liguori, R, Shimohata, T, Kimura, A, Ono, Y, Binks, S, Mariotto, S, Dinoto, A, Bonello, M, Hartmann, CJ, Tambasco, N, Nigro, P, Prüss, H, McKeon, A, Davis, MM, Irani, SR, Honnorat, J, Gaig, C, Finke, C, Mignot, E

“…The functional relevance of the observed HLA-DQ molecules was studied with competition binding assays. These proof-of-concept experiments revealed preferential binding of IgLON5 in a post-translationally modified, but not native, state to all three risk-associated HLA-DQ receptors. …”

Screening for pathogenic neuronal autoantibodies in serum and CSF of patients with first-episode psychosis by Theorell, J, Ramberger, M, Harrison, R, Mgbachi, V, Jacobson, L, Waters, P, Erhardt, S, Sellgren, CM, Cervenka, S, Piehl, F, Irani, SR

“…These identified 3/71 (4%) patient sera with weak binding to either contactin-associated protein-like 2, the NMDAR or glycine receptor versus no binding from 48 control samples (p = 0.28, Fisher's test). …”

Polar curved polycyclic aromatic hydrocarbons in soot formation by Menon, Angiras, Martin, Jacob W., Bowal, Kimberly, Slavchov, Radomir I., Akroyd, Jethro, Mosbach, Sebastian, Kraft, Markus

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Structural studies of PfEMP1 bound to human cluster of differentiation 36 and of an unusual human antibody by Hsieh, F

“…<p>In <em>Plasmodium falciparum</em>-infected humans, parasites escape from splenic clearance and cause severe or chronic symptoms partly through the action of the variable surface antigens expressed on the surfaces of infected erythrocytes, called <em>P. falciparum</em> erythrocyte membrane protein 1 (<em>Pf</em>EMP1). …”

Narrowing the gap between machine learning scoring functions and free energy perturbation using augmented data by Valsson, Í, Warren, MT, Deane, CM, Magarkar, A, Morris, GM, Biggin, PC

“…Machine learning offers great promise for fast and accurate binding affinity predictions. However, current models lack robust evaluation and fail on tasks encountered in (hit-to-) lead optimisation, such as ranking the binding affinity of a congeneric series of ligands, thereby limiting their application in drug discovery. …”

Structural insights into polyamine spermidine uptake by the ABC transporter PotD-PotABC by Qiao, Zhu, Do, Phong Hoa, Yeo, Joshua Yi, Ero, Rya, Li, Zhuowen, Zhan, Liying, Basak, Sandip, Gao, Yong-Gui

“…Polyamines, characterized by their polycationic nature, are ubiquitously present in all organisms and play numerous cellular functions. …”
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Investigating molecular vulnerabilities in TP53-mutant transformed myeloproliferative neoplasms by Paterson, A

“…In addition to this intra-patient comparison, analysis included comparisons between <em>TP53</em>-mutant LSC and healthy donor controls and <em>TP53</em>-WT MPN patients. In all comparisons, I identified a cohort of RNA-binding proteins (RBP) to be significantly upregulated in <em>TP53</em>-mutant LSC. …”

Atherogenesis and plaque rupture, surface/interface-related phenomena by Siegel, G., Berkholz, J., Klüßendorf, D., Knosalla, C., Zakrzewicz, A., Ermilov, E., Malmsten, M., Lindman, Bjorn

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Harnessing cooperative multivalency in thioguanine for surface-enhanced raman scattering (SERS)-based differentiation of polyfunctional analytes differing by a single functional gr... by Nguyen, Lam Bang Thanh, Tan, Emily Xi, Leong, Shi Xuan, Koh, Charlynn Sher Lin, Madhumita, Murugan, Phang, In Yee, Ling, Xing Yi

“…Crucially, we demonstrate distinct spectral changes induced by the tridentate interaction between TG's three anchoring points and all the analyte's functional groups, even the least reactive ones. …”
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The Mark of Cain: The crime of terrorism in times of armed conflict as interpreted by the Court of Appeal of England and Wales in R v. Mohammed Gul by Coco, A

“…In particular, some international conventions on terrorism binding on the UK establish that all attacks committed in the context of an armed conflict, including non-international armed conflicts, continue to be governed by international humanitarian law (IHL). …”

Conformational landscape of the epidermal growth factor receptor kinase reveals a mutant specific allosteric pocket by Kannan, Srinivasaraghavan, Venkatachalam, Gireedhar, Lim, Hong Hwa, Surana, Uttam, Verma, Chandra

“…[Nature, 2016, 534, 129–132] reported a small molecule inhibitor (called EAI045) that binds at an allosteric pocket, does not compete with ATP and displays high potency and selectivity towards certain activating mutants (L858R, T790M, L858R/T790M) of EGFR, with IC50 values ranging from 3 nM to 49 nM. …”
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Salting effects on protein components in aqueous NaCl and urea solutions : toward understanding of urea-induced protein denaturation by Mu, Yuguang, Li, Weifeng, Zhou, Ruhong

“…Our results show that NaCl displays strong capability to salt out all 15 molecules, while urea facilitates the solvation (salting-in) of all the 15 molecules on the other hand. …”
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Investigating factors contributing to enhancer-promoter interaction by Cornell, LJ

“…Enhancer promoter interactions usually occur within topologically associated domains (TADs); large regions (200-2000kb) of interacting chromatin delimited by binding sites for the insulating factor CTCF. Whilst we know that all these mechanisms play a role, it remains unclear how each contributes. …”

Phosphatidylinositol 4,5-Bisphosphate Is an HCV NS5A Ligand and Mediates Replication of the Viral Genome by Cho, Nam-Joon, Lee, Choongho, Pang, Phillip S., Pham, Edward A., Fram, Benjamin, Nguyen, Khanh, Xiong, Anming, Sklan, Ella H., Elazar, Menashe, Koytak, Elif S., Kersten, Caroline, Kanazawa, Kay K., Frank, Curtis W., Glenn, Jeffrey S.

“…A pair of positively charged residues within the amphipathic helix (the basic amino acid PI(4,5)P2 pincer domain) was required for PI(4,5)P2 binding and replication of the HCV-RNA genome. A similar motif was found to be conserved across all HCV isolates, as well as amphipathic helices of many pathogens and apolipoproteins. …”
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