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JCIM & JCTC Journals@JCIM_JCTC
55m
Untangling the Reaction Mechanism of the Polysaccharide Lyase PL42 Using QM/MM Metadynamics Simulations pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue9 #compchem

Untangling the Reaction Mechanism of the Polysaccharide Lyase PL42 Using QM/MM Metadynamics...

Polysaccharide lyase family 42 (PL42) enzymes cleave terminal Rha-GlcA motifs from gum arabic through β-elimination. However, the neutron-based catalytic proposal for FoRham1 has not been validated...

pubs.acs.org
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JCIM & JCTC Journals@JCIM_JCTC
6h
Probing the hAGO2-siRNA Interactions: A Molecular Dynamics Study on the Impact of Chemical Modifications in the Seed Region pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue9 #compchem

Probing the hAGO2-siRNA Interactions: A Molecular Dynamics Study on the Impact of Chemical Modifi...

The seed region (positions from g2 to g8) in the guide strand of the small interfering RNA (siRNA) plays a pivotal role in the selective recognition and binding of target mRNA during the human...

pubs.acs.org
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214
Jean-Philip Piquemal
@jppiquem
12h
On my way to the 2026 International Society of Quantum Biology and Pharmacology (ISQBP) President's meeting in Cluj, Romania to present our latest results on the #FeNNix-Bio1 foundation #machinelearning model. #compchem #compbio isqbp2026.com/

2026 ISQBP President’s Meeting

breaking barriers with the computational microscope

isqbp2026.com
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JCIM & JCTC Journals@JCIM_JCTC
12h
mDADGAN: Predicting miRNA–Drug Response Associations Using lncRNAs and a Diffusion-Based Generative Adversarial Network pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue9 #compchem

mDADGAN: Predicting miRNA–Drug Response Associations Using lncRNAs and a Diffusion-Based Generative...

MicroRNAs (miRNAs) are key regulators of anticancer drug response, including sensitivity and resistance. Accurate prediction of miRNA–drug response associations is important for understanding...

pubs.acs.org
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268
Mario Barbatti@MarioBarbatti
15h
(1/6) I'd like to call your attention to the webinar series “100 Years of the Schrödinger Equation”, with weekly lectures on quantum mechanics and #compchem. Several lectures are already available on YouTube:
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JCIM & JCTC Journals@JCIM_JCTC
18h
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
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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...

pubs.acs.org
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JCIM & JCTC Journals@JCIM_JCTC
Jun 14
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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JCIM & JCTC Journals@JCIM_JCTC
Jun 13
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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JCIM & JCTC Journals@JCIM_JCTC
Jun 13
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
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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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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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1,531
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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LAYer@sparkLAYs
Jun 12
Rarely gather together. 3 goddess if compchem!
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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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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
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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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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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