Molecular Mechanics - Catalysis

Relevant Publications

Advancing siRNA Therapeutics targeting MCT-4: A Multifaceted approach integrating Arithmetical Designing, Screening, and molecular dynamics validation.

Issue Release: 2025

Integrating machine learning and structure-based approaches for repurposing potent tyrosine protein kinase Src inhibitors to treat inflammatory disorders.

Issue Release: 2025

Coralyne Targets the Catalytic Domain of MMP9: An In Silico and In Vitro Investigation.

Issue Release: 2025

Coordination of inorganic disulfide species to ferric N-acetyl microperoxidase 11.

Issue Release: 2025

Grappa - a machine learned molecular mechanics force field.

Issue Release: 2025

Unprecedented carbonic anhydrase inhibition mechanism: Targeting histidine 64 side chain through a halogen bond.

Issue Release: 2025

A Multiscale Analysis of the CzrA Transcription Repressor Highlights the Allosteric Changes Induced by Metal Ion Binding.

Issue Release: 2025

Tuning local matrix compliance accelerates mesenchymal stem cell chondrogenesis in 3D sliding hydrogels.

Issue Release: 2025

Influence of aqueous solutions of 2-(tetrafluoro(trifluoromethyl)-λ-sulfanyl-ethan-1-ol (CFSF-ethanol) on the stabilization of the secondary structure of melittin: comparison with aqueous trifluoroethanol using molecular dynamics simulations and circular dichroism experiments.

Issue Release: 2025

Predicting the polyspecificity of aminoacyl-tRNA synthetase for non-canonical amino acids using molecular dynamics simulation and MM/PBSA.

Issue Release: 2025

Measuring Bacterial Flagellar Motor Dynamics via a Bead Assay.

Issue Release: 2025

On the nature of high-spin forms in the S state of the oxygen-evolving complex.

Issue Release: 2025

Machine learning-based screening and molecular simulations for discovering novel PARP-1 inhibitors targeting DNA repair mechanisms for breast cancer therapy.

Issue Release: 2025

Extracellular vimentin is a damage-associated molecular pattern protein serving as an agonist of TLR4 in human neutrophils.

Issue Release: 2025

H-bonded organic frameworks as ultrasound-programmable delivery platform.

Issue Release: 2025

Dynamic mechanisms for membrane skeleton transitions.

Issue Release: 2025

Predicting Reduction Potentials of Blue Copper Proteins Using Quantum Mechanical Calculations.

Issue Release: 2025

Toward Accurate pH-Dependent Binding Constant Predictions Using Molecular Docking and Constant-pH MD Calculations.

Issue Release: 2025

Discovering broad-spectrum inhibitors for SARS-CoV-2 variants: a cheminformatics and biophysical approach targeting the main protease.

Issue Release: 2025

Scaling in Biological Systems: A Molecular-Ensemble Duality.

Issue Release: 2025

What are the Implications of Termination in Industrial Processes?

How Does Ventilation Affect Catalyst Performance?

How to Handle Questions and Answers?

What are the Standards in Catalysis?

How are Catalyst Lifetime Studies Conducted?

What Role Does Kinetic Modeling Play in Catalysis?

How Do Oxidation Catalysts Work?

What Role Do Editors Play in Upholding Ethics?

How Does ISC Influence Photocatalytic Reactions?

Why are Semiconductors Used in Catalysis?

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