Persistent spectral hypergraph based machine learning (PSH-ML) for protein-ligand binding affinity prediction by Liu, Xiang, Feng, Huitao, Wu, Jie, Xia, Kelin

“…We test our PSH-GBT model on three most commonly used datasets, including PDBbind-2007, PDBbind-2013 and PDBbind-2016. Our results, for all these databases, are better than all existing machine learning models with traditional molecular descriptors, as far as we know.…”
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Structural analysis of protein tyrosine phosphatase 1B reveals potentially druggable allosteric binding sites by Kumar, Ammu Prasanna, Nguyen, Minh Nhan, Verma, Chandra, Lukman, Suryani

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Analysis of the role played by ligand-induced folding of the cocaine-binding aptamer in the photochrome aptamer switch assay by Shoara, Aron A., Churcher, Zachary R., Steele, Terry W. J., Johnson, Philip E.

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Alternative splicing in the DBD linker region of p63 modulates binding to DNA and iASPP in vitro by Lotz, R, Osterburg, C, Chaikuad, A, Weber, S, Akutsu, M, Machel, AC, Beyer, U, Gebel, J, Löhr, F, Knapp, S, Dobbelstein, M, Lu, X, Dötsch, V

“…Here we characterize the interaction of iASPP with p63 and show that it binds to the linker region between the DNA binding domain and the oligomerization domain. …”

Characterizing the conformational landscape of MDM2-binding p53 peptides using molecular dynamics simulations by Yadahalli, Shilpa, Li, Jianguo, Lane, David P., Gosavi, Shachi, Verma, Chandra Shekhar

“…The conformational landscapes of p53 peptide variants and phage derived peptide (12/1) variants, all known to bind to MDM2, are studied using hamiltonian replica exchange molecular dynamics simulations. …”
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Barriers and enablers for accessing rehabilitation services: findings from the rehabilitation choices study, part 1—healthcare professionals' perspectives by Hodyl, Nicolette, Mason, Gillian, Ribbons, Karen, Bailey, Lucy, O'Malley, Adrian, Ward, Tracy, Ward, Stephen, Pollack, Michael, Nilsson, Michael, Walker, Frederick Rohan

“…They worked with the study team to codesign the recruitment strategy, participant-facing communications, the interview discussion guide, and the approach to the conduct of activities with participants and in the interpretation and contextualization of findings and all were involved in writing this manuscript.…”
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Multiscale topological indices for the quantitative prediction of SARS CoV-2 binding affinity change upon mutations by Bi, Jialin, Wee, JunJie, Liu, Xiang, Qu, Cunquan, Wang, Guanghui, Xia, Kelin

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Regulation of mRNA abundance by polypyrimidine tract-binding protein-controlled alternate 5′ splice site choice by Hamid, Fursham M., Makeyev, Eugene V.

“…Here we report that polypyrimidine tract-binding protein 1 (Ptbp1/PTB/hnRNP-I) controls alternate 5′ and 3′ splice site (5′ss and 3′ss) usage in a large set of mammalian transcripts. …”
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Neural radiance selector: find the best 2D representations of 3D data for CLIP based 3D tasks by Yang, Xiaofeng, Liu, Fayao, Lin, Guosheng

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Impact of molecular linker size on physicochemical properties of assembled gold nanoparticle mono-/multi-layers and their applicability for functional binding of biomolecules by Krikstolaityte, Vida, Hamit-Eminovski, Jildiz, Abariute, Laura, Niaura, Gediminas, Meskys, Rolandas, Arnebrant, Thomas, Lisak, Grzegorz, Ruzgas, Tautgirdas

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Linking dual mode of action of host defense antimicrobial peptide thanatin: structures, lipopolysaccharide and LptAm binding of designed analogs by Sinha, Sheetal, Dhanabal, Vidhya Bharathi, Sperandeo, Paola, Polissi, Alessandra, Bhattacharjya, Surajit

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Curvature sensing amphipathic helix in the C-terminus of RTNLB13 is conserved in all endoplasmic reticulum shaping reticulons in Arabidopsis thaliana by Brooks, Rhiannon L., Mistry, Chandni S., Dixon, Ann M.

“…The reticulon family of integral membrane proteins are conserved across all eukaryotes and typically localize to the endoplasmic reticulum (ER), where they are involved in generating highly-curved tubules. …”
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Simulation on window's energy efficiency using EnergyPlus (Performing simulation on selected windows to find the most energy efficient window for residential housing) by Li, Lan.

“…Seven types of glazing system were selected to find out which type of glazing system is the most energy efficient window. …”
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A conserved arginine in NS5 binds genomic 3' stem-loop RNA for primer-independent initiation of flavivirus RNA replication by Wang, Sai, Chan, Kitti Wing Ki, Tan, Min Jie Alvin, Flory, Charlotte, Luo, Dahai, Lescar, Julian, Forwood, Jade K., Vasudevan, Subhash G.

“…We show that DENV2 NS5 arginine 888, located within the carboxy-terminal 18 residues, is completely conserved in all flaviviruses and interacts specifically with the top-loop of 3'SL in the 3'UTR which contains the pentanucleotide 5'-CACAG-3' previously shown to be critical for flavivirus RNA replication. …”
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Are all renewable energy sources the same? a comparative analysis of public perceptions and preferences for renewable energy types in Southeast Asian cities by del Barrio Alvarez, Daniel, Wang, Nan, Sugiyama, Masahiro, Numata, Masako, Thuy, Truong Dang, Abd Aziz, Azlina, Palanca-Tan, Rosalina, Ze Ya, Aung, Yusuf, Ariel Anshory, Abd. Ghani, Awang Noor, Castillo, Gem, Siyaranamual, Martin Daniel

“…This is despite the fact that many of these issues are closely interlinked with and would be exacerbated by climate change. Furthermore, the findings suggest that solar energy is the most preferred renewable source across all urban areas surveyed. …”
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All-sky search for gravitational wave emission from scalar boson clouds around spinning black holes in LIGO O3 data by Sudhir, Vivishek

“…This paper describes the first all-sky search for long-duration, quasimonochromatic gravitational-wave signals emitted by ultralight scalar boson clouds around spinning black holes using data from the third observing run of Advanced LIGO. …”
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The binding interface of kindlin-2 and ILK involves Asp344/Asp352/Thr356 in kindlin-2 and Arg243/Arg334 in ILK by Tan, Hui-Foon, Guan, Si-Yu, Chng, Choon-Peng, Ong, Li-Teng, Tan, Suet-Mien, Law, Alex Sai Kit

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Sequence- and structure-specific probing of RNAs by short nucleobase-modified dsRNA-binding PNAs incorporating a fluorescent light-up uracil analog by Krishna, Manchugondanahalli Shivakumar, Toh, Desiree-Faye Kaixin, Meng, Zhenyu, Ong, Alan Ann Lerk, Wang, Zhenzhang, Lu, Yunpeng, Xia, Kelin, Prabakaran, Mookkan, Chen, Gang

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‘When I open it, I have to drink it all’: push and pull factors shaping domestic alcohol consumption during the COVID-19 pandemic UK Spring 2020 lockdown by Conroy, Dom, Nicholls, Emily

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Adaptation of the WHO AWaRe (Access, Watch, Reserve) antibiotic classification to support national antimicrobial stewardship priorities in the UK: findings from a modified Delphi a... by Bou-Antoun, S, Oettle, RC, Leanord, A, Seaton, RA, Cooper, BS, Muller-Pebody, B, Conlon-Bingham, G, Kerr, F, Hand, KS, Sandoe, JAT, Llewelyn, MJ, Fleming, N, Brown, NM, Reid, N, Howard, P, Mckinstry, S, Malcolm, W, Demirjian, A, Ashiru-Oredope, D