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JCIM & JCTC Journals @JCIM_JCTC

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Hydrogen-Bonding Changes Cause Differences in Imipenem Breakdown Activity in OXA-48 Variants pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue9 #compchem

Hydrogen-Bonding Changes Cause Differences in Imipenem Breakdown Activity in OXA-48 Variants

The β-lactamase OXA-48 efficiently hydrolyzes carbapenem antibiotics, especially imipenem. Carbapenem resistance is a rising clinical concern and is frequently associated with OXA-48 and its varian...

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Wei-Tse Hsu retweeted

JCIM & JCTC Journals @JCIM_JCTC

10h

Structural and Energetic Basis of Ca2 -Selective Permeation in the TRPV5 Channel pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue9 #compchem

Structural and Energetic Basis of Ca2 -Selective Permeation in the TRPV5 Channel

TRPV5 is a calcium-selective epithelial ion channel that is essential for renal Ca2 reabsorption and systemic calcium homeostasis. Despite recent structural advances, the energetic basis and...

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dhavirus retweeted

JCIM & JCTC Journals @JCIM_JCTC

Jun 13

Free Energy and Flexibility Analysis of Autoinhibited Human BRAF pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue9 #compchem

Free Energy and Flexibility Analysis of Autoinhibited Human BRAF

The RAF serine/threonine protein kinases function as direct effectors of RAS in the intracellular transmission of extracellular growth signals, and they are key targets for drug discovery, given the...

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JCIM & JCTC Journals @JCIM_JCTC

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CapsBAM-ac4C: An Attention Mechanism-Enhanced Capsule Networks for RNA N4-Acetylcytidine Site Prediction pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue9 #compchem

CapsBAM-ac4C: An Attention Mechanism-Enhanced Capsule Networks for RNA N4-Acetylcytidine Site...

N4-acetylcytidine (ac4C) modification is crucial for gene expression regulation. However, existing prediction methods are limited by one-dimensional sequence encodings, which inadequately capture the...

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JCIM & JCTC Journals @JCIM_JCTC

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MechMemDyn: Coupling Frustration Analysis with Membrane Dynamics to Target the TREM2-DAP12 Complex Interface pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue9 #compchem

MechMemDyn: Coupling Frustration Analysis with Membrane Dynamics to Target the TREM2-DAP12 Complex...

The transmembrane complex formed by TREM2 (Triggering Receptor Expressed on Myeloid cells 2) and DAP12 (DNAX-activating protein of 12 kDa) constitutes a pivotal therapeutic target for Alzheimer’s...

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Wei-Tse Hsu retweeted

JCIM & JCTC Journals @JCIM_JCTC

Jun 13

Molecular Behavior of Human β Defensin Type 3 Embedded in Different Model Lipid Membranes pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue9 #compchem

Molecular Behavior of Human β Defensin Type 3 Embedded in Different Model Lipid Membranes

Human β defensin type 3 (hBD-3) is recognized as one of the most intriguing antimicrobial peptides (AMPs) that holds the promise of solving drug resistance issues. hBD-3 can function (disruption of...

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JCIM & JCTC Journals @JCIM_JCTC

Jun 12

Accurate Determination of Host–Guest Standard Binding Free Energies and Kinetic Parameters from Replica Exchange Molecular Dynamics Simulation pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue9 #compchem

Accurate Determination of Host–Guest Standard Binding Free Energies and Kinetic Parameters from...

Accurate prediction of drug kinetic rates is critical for rational drug design, especially since the drug residence time has been shown to correlate strongly with its efficacy. Molecular dynamics...

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JCIM & JCTC Journals @JCIM_JCTC

Jun 12

Temperature-Induced Lipid Remodeling Underpins Thermal Resilience in Marine Macroalgae via Homeoviscous Membrane Adaptation: Bridging Experiments and Atomistic Simulations pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue9 #compchem

Temperature-Induced Lipid Remodeling Underpins Thermal Resilience in Marine Macroalgae via Homeov...

Marine macroalgae are vital primary producers of coastal ecosystems and natural sources of industrially-important bioactive compounds. Temperature governs their productivity, while ocean warming and...

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Abdurrahman Olğaç @aolgac_evias

Jun 12

Very pleased to share that our Viewpoint, “Mentorship Strategies for New Principal Investigators in Computational Chemistry,” has been published Open Access in JCIM. pubs.acs.org/doi/10.1021/acs… #ComputationalChemistry #Mentorship #JCIM #OpenAccess

Mentorship Strategies for New Principal Investigators in Computational Chemistry

Computational chemistry has become increasingly central across many sectors, from pharmaceuticals to materials science and beyond. For new principal investigators (PIs), the role extends far beyond...

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JCIM & JCTC Journals @JCIM_JCTC

Jun 12

Comparative Assessment of Free Energy Computational Methods for Revealing the Interactions Driving PARP1 Selective Inhibition pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue9 #compchem

Comparative Assessment of Free Energy Computational Methods for Revealing the Interactions Driving...

Accurate prediction of inhibitor selectivity across protein paralogues remains a central challenge in computational drug discovery. Here, we perform a comparative assessment of three computational...

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Mehmet Oguz

@mehmetuguz09

Jun 12

م⎐كُـود⎐كوبِون⎐خـِصم⎐والمفاجات كل ماتبحثو عنها من اقوى التخفيـ ضااات ❮⊴تيمو ⊴❯ TEB72 ❮نون❯ S3Q ❮فوغا⎐كاوسيت ❯ V1 ايهرب⊴ ايهيرب⊴ GCA5893 ▬المطار▬ M24 ⎐نمشي⎐ AABN ___ jCim

JCIM & JCTC Journals @JCIM_JCTC

Jun 12

Comprehensive Assessment and Benchmark of Deep Generative Models for Proteolysis TArgeting Chimera (PROTAC) Design pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue9 #compchem

Comprehensive Assessment and Benchmark of Deep Generative Models for Proteolysis TArgeting Chimera...

Proteolysis TArgeting Chimera (PROTAC) has been constantly proven to be an effective strategy for targeted protein degradation. More recently, various deep generative models have been proposed and...

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JCIM & JCTC Journals @JCIM_JCTC

Jun 12

A Comprehensive Benchmark Database of Per- and Polyfluoroalkyl Substance Properties from Quantum Mechanical Methods pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue9 #compchem

A Comprehensive Benchmark Database of Per- and Polyfluoroalkyl Substance Properties from Quantum...

Per- and polyfluoroalkyl substances (PFAS) remain challenging for quantum mechanical (QM) modeling due to their atypical electronic structures, large number of compounds, and limited experimental...

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JCIM & JCTC Journals @JCIM_JCTC

Jun 11

Martini Mapper: An Automated Fragment-Based Mapping Algorithm for Developing Coarse-Grained Models within the Martini 3 Framework pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue9 #compchem

Martini Mapper: An Automated Fragment-Based Mapping Algorithm for Developing Coarse-Grained Models...

Coarse-graining (CG) reduces molecular details to extend the time and length scales of molecular dynamics simulations to microseconds and micrometers. However, the CG approaches have long been...

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Yuta Aoki, D.Sc. retweeted

JCIM & JCTC Journals @JCIM_JCTC

Jun 11

Mathematical State Function Structure Matters in Metal Oxide Reduction Thermodynamic Modeling pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue9 #ChemicalInformation

Mathematical State Function Structure Matters in Metal Oxide Reduction Thermodynamic Modeling

Thermodynamic modeling investigations commonly focus on data sufficiency, regularization strategies, and optimizer choice, implicitly assuming that mathematically equivalent state function formulat...

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Yuta Aoki, D.Sc. retweeted

JCIM & JCTC Journals @JCIM_JCTC

Jun 10

CGDock: Curvature-Aware Geometric Flow Framework for Protein-Ligand Docking pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue9 #MachineLearning #DeepLearning

CGDock: Curvature-Aware Geometric Flow Framework for Protein-Ligand Docking

Accurately predicting the conformation of small-molecule ligands to protein targets is a critical step in drug discovery and therapeutic development. Although deep learning has enabled substantial...

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