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しゅん@SYUN0209
Jun 12
源ちゃんの情報がないとイラつく。そういう時にイエローマガジン読んでみると落ち着く。 今日はISSUE7 を見てみた。 前に見た時より面白かった。 #星野源　#イエマガ
4
345
JCIM & JCTC Journals@JCIM_JCTC
May 21
MetalKB: Predicting Metal Binding Sites on Proteins with a Knowledge-Based Graph Framework pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue7 #Bioinformatics

MetalKB: Predicting Metal Binding Sites on Proteins with a Knowledge-Based Graph Framework

Metal ions play a crucial role in the function, regulation, and stability of proteins. Therefore, accurate prediction of metal ions’ binding sites is valuable to reveal the molecular mechanism of...

pubs.acs.org
2
12
815
JCIM & JCTC Journals@JCIM_JCTC
May 20
zERExtractor: An Automated Platform for Enzyme-Catalyzed Reaction Data Extraction from Scientific Literature #LLMs #DeepLearning pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue7 #Bioinformatics

zERExtractor: An Automated Platform for Enzyme-Catalyzed Reaction Data Extraction from Scientific...

The rapid expansion of enzyme reaction literature has created a major bottleneck in database curation, leaving vast amounts of enzyme–substrate–condition relationships unstructured and inaccessible...

pubs.acs.org
1
8
635
JCIM & JCTC Journals@JCIM_JCTC
May 20
DeepIM: Integrating Channel-Spatial Attention with Transformer for DNA i-Motif Folding Status Prediction #DeepLearning pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue7 #Bioinformatics

DeepIM: Integrating Channel-Spatial Attention with Transformer for DNA i-Motif Folding Status...

i-Motif (iM), a quadruplex structure formed by C-rich DNA sequences under acidic conditions, is significant for gene expression regulation, telomere stability, and cancer development. Traditional...

pubs.acs.org
1
8
473
JCIM & JCTC Journals@JCIM_JCTC
May 20
Multi2Fusion: A Multiomics Fusion Framework with Multilevel Information Integration for Cancer Subtype Classification #DeepLearning pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue7 #Bioinformatics

Multi2Fusion: A Multiomics Fusion Framework with Multilevel Information Integration for Cancer...

Accurate cancer subtype classification is crucial for guiding personalized clinical treatment. With the rapid advancement of high-throughput sequencing technologies, the massive multiomics data have...

pubs.acs.org
4
12
697
三省堂書店 神田神保町本店@honten_sanseido
May 20
【大人ってやつは。2026春　於：神田神保町】 5/25(月)～6/末　当店2階：探求の洞窟にて UOMO7月号の発売に併せてフェア実施 ①長谷川さん・UOMO編集部・チーム三省堂の≪大人って。。選書≫ ②CAHLUMN MAGAZINE展開　まもなく最新号ISSUE7発売 ③UOMO7月号購入特典あり⇒続報をお待ちあれ ＋more・・
集英社UOMO（ウオモ）編集部
@UOMOshueisha
May 14
UOMO7月号はファッションディレクター長谷川昭雄氏が手がける特集号。カバーを飾るのはラッパーのZORN！【5月25日（月）発売】#akiohasegawa #uomo #uomo_magazine #uomo7月号 webuomo.jp/fashion/topic/jpl…
6
3,515
JCIM & JCTC Journals@JCIM_JCTC
May 19
CrossLinker: Aligning Relational and Sequential Contexts for Drug-Target Interaction Prediction in Cold-Start and Few-Shot Scenarios #DeepLearning pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue7 #Bioinformatics

CrossLinker: Aligning Relational and Sequential Contexts for Drug-Target Interaction Prediction in...

Accurate prediction of drug-target interactions (DTIs) is foundational to drug development. Over the years, representation learning methods based on sequences and relational knowledge have shown...

pubs.acs.org
2
3
438
JCIM & JCTC Journals@JCIM_JCTC
May 19
Energy-Guided Denoising Contrastive Learning for Molecular Property Prediction #DeepLearning pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue7 #Bioinformatics

Energy-Guided Denoising Contrastive Learning for Molecular Property Prediction

Self-supervised coordinate denoising presents a promising approach to learning 3D molecular representations for predicting molecular properties. However, existing methods often rely on random...

pubs.acs.org
1
6
480
JCIM & JCTC Journals@JCIM_JCTC
May 19
HGT-PepPI: A Heterogeneous Graph-Based Framework Leveraging Pragmatic Analysis for Peptide–Protein Interaction Prediction pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue7 #Bioinformatics

HGT-PepPI: A Heterogeneous Graph-Based Framework Leveraging Pragmatic Analysis for Peptide–Protein...

Peptide–Protein Interactions (PepPIs) are essential to a wide range of biological processes, including gene regulation, cellular homeostasis, and metabolic modulation. Researchers have developed...

pubs.acs.org
3
10
619
JCIM & JCTC Journals@JCIM_JCTC
May 18
Exploring Secondary Structure Predictions for RNA-Targeted Drug Discovery: Power and Challenges #RNA #DrugDiscovery pubs.acs.org/doi/10.1021/acs… @zhengyue_zhang @BussiGio @bussilab @AstraZeneca #JCIM Vol66 Issue7 #PharmaceuticalModeling

Exploring Secondary Structure Predictions for RNA-Targeted Drug Discovery: Power and Challenges

RNAs are increasingly recognized as promising drug targets, as both coding and noncoding RNAs act as key regulators in disease-related biological processes. However, a significant gap persists...

pubs.acs.org
3
9
634
JCIM & JCTC Journals@JCIM_JCTC
May 18
Efficient Binding Affinity Estimation for Fragment-Based Compounds Using a Separated Topologies Approach pubs.acs.org/doi/10.1021/acs… @davidlmobley @UCIrvine #JCIM Vol66 Issue7 #PharmaceuticalModeling

Efficient Binding Affinity Estimation for Fragment-Based Compounds Using a Separated Topologies...

Fragment-based drug discovery (FBDD) is a widely used strategy in early-stage drug development, but accurately predicting the binding affinities of fragments and their elaborated analogs poses unique...

pubs.acs.org
8
30
1,462
JCIM & JCTC Journals@JCIM_JCTC
May 18
Critical Assessment of a Structure-Based Pipeline for Targeting the Long Noncoding RNA MALAT1 #ncRNA pubs.acs.org/doi/10.1021/acs… @mattia_bee @parsec93 @uniurbit #JCIM Vol66 Issue7 #PharmaceuticalModeling

Critical Assessment of a Structure-Based Pipeline for Targeting the Long Noncoding RNA MALAT1

Long noncoding RNAs (lncRNAs) are increasingly recognized as druggable targets due to their conserved secondary/tertiary structures and regulatory roles in disease. A prototypical example is the...

pubs.acs.org
3
14
628
JCIM & JCTC Journals@JCIM_JCTC
May 17
Dopamine D2 Receptor Isoform Heteroreceptor Complexes with the Growth Hormone Secretagogue Receptor 1a Reveals Isoform-Specific Interaction Interface Dynamics #MolecularDynamics pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue7 #compchem

Dopamine D2 Receptor Isoform Heteroreceptor Complexes with the Growth Hormone Secretagogue Receptor...

The dopamine D2 receptor (D2R), a class A G-protein-coupled receptor expressed in two isoforms at the central nervous system, has been implicated in several neuropsychiatric and neurodegenerative...

pubs.acs.org
4
8
809
JCIM & JCTC Journals@JCIM_JCTC
May 17
Unveiling the Activation Mechanism of Glucagon-Like Peptide-1 Receptor by an Ago-Allosteric Modulator via Molecular Dynamics Simulations #MolecularDynamics #Allostery pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue7 #compchem

Unveiling the Activation Mechanism of Glucagon-Like Peptide-1 Receptor by an Ago-Allosteric...

The glucagon-like peptide-1 receptor (GLP-1R) is a key therapeutic target for metabolic disorders, particularly type 2 diabetes and obesity. Although current treatments are effective, their unavoid...

pubs.acs.org
3
17
762
JCIM & JCTC Journals@JCIM_JCTC
May 17
Force Field and Membrane Patch Size Effects on Atomistic Models of Aquaporin-7 pubs.acs.org/doi/10.1021/acs… @batista_msp @MiguelMachuque1 @MachuqueiroLab #JCIM Vol66 Issue7 #compchem

Force Field and Membrane Patch Size Effects on Atomistic Models of Aquaporin-7

Molecular dynamics (MD) simulations are a powerful tool for characterizing membrane-protein dynamics, yet their predictive accuracy critically depends on the choice of force field and membrane...

pubs.acs.org
10
24
1,251
JCIM & JCTC Journals@JCIM_JCTC
May 16
Force Field and Membrane Patch Size Effects on Atomistic Models of Aquaporin-7 pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue7 #compchem

Force Field and Membrane Patch Size Effects on Atomistic Models of Aquaporin-7

Molecular dynamics (MD) simulations are a powerful tool for characterizing membrane-protein dynamics, yet their predictive accuracy critically depends on the choice of force field and membrane...

pubs.acs.org
5
25
1,276
JCIM & JCTC Journals@JCIM_JCTC
May 16
Polyamine Binding to Acetylcholinesterase Revealed by Molecular Dynamics and Surface Plasmon Resonance #MolecularDynamics pubs.acs.org/doi/10.1021/acs… @lula_capece #JCIM Vol66 Issue7 #compchem

Polyamine Binding to Acetylcholinesterase Revealed by Molecular Dynamics and Surface Plasmon...

Acetylcholinesterase (AChE) is a cholinergic enzyme that hydrolyzes acetylcholine to terminate neurotransmission. Inhibition of AChE prevents the breakdown of acetylcholine, leading to its accumula...

pubs.acs.org
3
7
605
JCIM & JCTC Journals@JCIM_JCTC
May 16
Computational Insights into How Cationic Residue Length Tunes Antibacterial Activity in Ultrashort Histidine-Based Lipopeptides pubs.acs.org/doi/10.1021/acs… @mer_kimika #JCIM Vol66 Issue7 #compchem

Computational Insights into How Cationic Residue Length Tunes Antibacterial Activity in Ultrashort...

Ultrashort cationic lipopeptides (USCLs) are promising alternatives to traditional antibiotics due to their rapid, potent, and broad-spectrum activity, even against multidrug-resistant (MDR) bacter...

pubs.acs.org
1
10
775
JCIM & JCTC Journals@JCIM_JCTC
May 15
Enhanced Sampling on Domain/Motif Level with Kinetic Accelerated Molecular Dynamics #MolecularDynamics pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue7 #compchem

Enhanced Sampling on Domain/Motif Level with Kinetic Accelerated Molecular Dynamics

Molecular dynamics (MD) has become a popular simulation tool in recent years. However, its application is often limited by a time scale problem due to its femtosecond-level integration time step. To...

pubs.acs.org
4
13
602
JCIM & JCTC Journals@JCIM_JCTC
May 15
Molecular Dynamics Simulations Provide Further Insights into the Allosteric Regulation of the Kinesin-5 Motor Domain by Loop 5 #MolecularDynamics #Allostery pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue7 #compchem

Molecular Dynamics Simulations Provide Further Insights into the Allosteric Regulation of the...

Human kinesin-5 is a protein that oversees the proper formation of the bipolar mitotic spindle and is thus an appealing target for cancer treatment. The main group of kinesin-5 inhibitors reported to...

pubs.acs.org
2
12
744
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