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JCIM & JCTC Journals@JCIM_JCTC
2h
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...

pubs.acs.org
120
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...

pubs.acs.org
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706
JCIM & JCTC Journals@JCIM_JCTC
8h
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...

pubs.acs.org
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299
JCIM & JCTC Journals@JCIM_JCTC
14h
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...

pubs.acs.org
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296
JCIM & JCTC Journals@JCIM_JCTC
20h
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...

pubs.acs.org
10
498
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...

pubs.acs.org
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510
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...

pubs.acs.org
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1,416
Joaquin Barroso@joaquinbarroso
Jun 12
PleaseRT - La fecha límite para registrar trabajos en la XXIV RMFQT es este lunes 15 de junio!! Vamos a Mérida este octubre a platicar de #CompChem y beber cerveza Montejo! rmfqt.org
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2
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LAYer@sparkLAYs
Jun 12
Rarely gather together. 3 goddess if compchem!
2
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Matheus Ferraz@eumathius
Jun 12
Check out our viewpoint on mentorship strategies for new PIs in #CompChem published in @JCIM_JCTC pubs.acs.org/doi/10.1021/acs…

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...

pubs.acs.org
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35
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...

pubs.acs.org
3
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477
Mario Barbatti@MarioBarbatti
Jun 12
In 20 years, Newton-X evolved from a surface-hopping code into a vast MQCD platform that also includes Ehrenfest and multiple spawning dynamics. Check what's new in Newton-X 26 #CompChem paper. doi.org/10.1039/d6cp01391k

The Newton-X platform for mixed quantum–classical dynamics

Mixed quantum–classical dynamics (MQCD) methods are effective models for excited-state processes in quasi-classical molecular systems, in which nuclear motion is described by classical trajectories...

pubs.rsc.org
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11
430
Kai Russell
@KaiRussellyy
Jun 12
🍁 MAPLE = machine-learning potentials, Gaussian-style inputs. opt · TS search · IRC · MD · freq — on UMA, MACE, AIMNet2 & ANI. One toolkit for the whole reaction landscape. github.com/ClickFF/MAPLE maplechem.org/ #compchem #MLIP

GitHub - ClickFF/MAPLE: Machine-learning force-field (MLFF)–native molecular modeling platform

Machine-learning force-field (MLFF)–native molecular modeling platform - ClickFF/MAPLE

github.com
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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...

pubs.acs.org
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ioChem-BD@ioChem_BD
Jun 12
We’ll be in Salamanca for ESPA! 🇪🇸⚛️ Come meet us and see how we make computational chemistry data FAIR, structured, and reusable with ioChem-BD. Let’s talk science, workflows, and reproducibility. #ESPA #CompChem #FAIR #OpenScience
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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...

pubs.acs.org
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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...

pubs.acs.org
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638
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...

pubs.acs.org
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