Perspective on Theoretical Modeling of Soft Molecular Machines and Devices: A Fusion of Data‐Driven Approaches with Traditional Computational Chemistry Algorithms
Fuente:
Wiley Open Access
Saved in:
| Main Authors: | Costantino Zazza, Nico Sanna, Stefano Borocci, Felice Grandinetti |
|---|---|
| Format: | Artículo Open Access |
| Published: |
Wiley
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Chemically Driven Contraction and Elongation: Interconversion between Molecular Figure of Eight
by: Sanjaya Kumar Moharana, et al.
Published: (2025)
by: Sanjaya Kumar Moharana, et al.
Published: (2025)
Front Cover: Protein Quakes in Redox Metalloenzymes: Clues to Molecular Enzyme Conductivity Triggered by Binding of Small Substrate Molecules (ChemistryOpen 12/2024)
by: Henrik Bohr, et al.
Published: (2024)
by: Henrik Bohr, et al.
Published: (2024)
Front Cover: Flexible Screen‐Printed Electrochemical Sensor for Alkaline Phosphatase Detection in Biofluids for Biomedical Applications (ChemistryOpen 6/2025)
by: Panagiota M. Kalligosfyri, et al.
Published: (2025)
by: Panagiota M. Kalligosfyri, et al.
Published: (2025)
Front Cover: (ChemistryOpen 2/2024)
Published: (2024)
Published: (2024)
CYTOP® 366: A Tertiary Phosphine Inaccessible by Most Traditional Hydrophosphination Methods
by: Dino Amoroso, et al.
Published: (2024)
by: Dino Amoroso, et al.
Published: (2024)
Antioxidant, Antimicrobial, Anticancer, and Molecular Docking Insights into Pancratium maritimum Seeds and Flowers: A Phytochemical Approach
by: Muhammed Sait Ertuğrul, et al.
Published: (2025)
by: Muhammed Sait Ertuğrul, et al.
Published: (2025)
Salen‐Type Copper(II) Complexes: Synthesis, Characterization, Computational Studies, Molecular Docking, Anticancer Potential, and Pharmacokinetic Prediction
by: Abdellatif A. Helaly, et al.
Published: (2025)
by: Abdellatif A. Helaly, et al.
Published: (2025)
Development of an Integrated Computational Pipeline for PARP‐1 Inhibitor Screening Using Hybrid Virtual Screening and Molecular Dynamics Simulations
by: Guan Wang, et al.
Published: (2025)
by: Guan Wang, et al.
Published: (2025)
Abietic Acid Enhances the Sedative Activity of Diazepam: In vivo Approach along with Receptor Binding Affinity and Molecular Interaction with the GABAergic System
by: Meher Afroz, et al.
Published: (2025)
by: Meher Afroz, et al.
Published: (2025)
Binding of Selected Ligands to Human Protein Disulfide Isomerase and Microsomal Triglyceride Transfer Protein Complex and the Associated Conformational Changes: A Computational Molecular Modelling Study
by: Yong Xiao Yang, et al.
Published: (2025)
by: Yong Xiao Yang, et al.
Published: (2025)
Phytoconstituents of Citrus limon (Lemon) as Potential Inhibitors Against Multi Targets of SARS‐CoV‐2 by Use of Molecular Modelling and In Vitro Determination Approaches
by: Kannan Raman, et al.
Published: (2024)
by: Kannan Raman, et al.
Published: (2024)
Atomic Adsorption Energies Prediction on Bimetallic Transition Metal Surfaces Using an Interpretable Machine Learning‐Accelerated Density Functional Theory Approach
by: Jan Goran T. Tomacruz, et al.
Published: (2025)
by: Jan Goran T. Tomacruz, et al.
Published: (2025)
Extracting Knowledge of 2D‐Hybrid Halide Perovskite Materials: A Data Mining Approach
by: Guadalupe Castro, et al.
Published: (2026)
by: Guadalupe Castro, et al.
Published: (2026)
Microwave‐Assisted Organic Syntheses in Deep Eutectic Solvents: A Win‐Win Association for Sustainable Chemistry
by: Pierre‐Olivier Delaye, et al.
Published: (2025)
by: Pierre‐Olivier Delaye, et al.
Published: (2025)
A Theoretical Investigation on the Hydrogen Bond Based on the GLED Method of Bonding Analysis
by: Stefano Borocci, et al.
Published: (2026)
by: Stefano Borocci, et al.
Published: (2026)
Reactivity of Imidazole‐ and Pyridine‐Carboxaldehydes for Gem ‐Diol and Hemiacetal Generation: Theoretical and Experimental Insights
by: Ayelén F. Crespi, et al.
Published: (2025)
by: Ayelén F. Crespi, et al.
Published: (2025)
Front Cover: Quantitative Spermidine Detection in Cosmetics using an Organic Transistor‐Based Chemical Sensor (ChemistryOpen 10/2024)
by: Yui Sasaki, et al.
Published: (2024)
by: Yui Sasaki, et al.
Published: (2024)
Front Cover: On the Use of Solomon Echoes in 27Al NMR Studies of Complex Aluminium Hydrides (ChemistryOpen 1/2024)
by: Bodo Zibrowius, et al.
Published: (2024)
by: Bodo Zibrowius, et al.
Published: (2024)
Front Cover: Panchromatic PAH‐Porphyrin Hybrids with a Step‐Wise Increasing π‐System (ChemistryOpen 3/2025)
by: Christoph Oleszak, et al.
Published: (2025)
by: Christoph Oleszak, et al.
Published: (2025)
Functionalized Nanomaterials In Pancreatic Cancer Theranostics And Molecular Imaging
by: Yoghalakshmi Nagarajan, et al.
Published: (2024)
by: Yoghalakshmi Nagarajan, et al.
Published: (2024)
Front Cover: Synthesis of Sulfated Sn–Zr Mesoporous Catalysts for the Selective Dehydration of Hexose‐Type Monosaccharides (ChemistryOpen 10/2025)
by: Eliana Diguilio, et al.
Published: (2025)
by: Eliana Diguilio, et al.
Published: (2025)
Front Cover: Revisiting Fused‐Pyrrolo‐1,10‐Phenanthroline Derivatives: Novel Transformations and Stability Studies (ChemistryOpen 7/2025)
by: Cristina M. Al Matarneh, et al.
Published: (2025)
by: Cristina M. Al Matarneh, et al.
Published: (2025)
Front Cover: Microwave Effect in Hydrolysis of Levoglucosan with a Solid Acid Catalyst for Pyrolysis‐Based Cellulose Saccharification (ChemistryOpen 9/2024)
by: Takashi Nomura, et al.
Published: (2024)
by: Takashi Nomura, et al.
Published: (2024)
Cover Feature: Unlocking the Fluorine‐Free Buoy Effect: Surface‐Enriched Ruthenium Polypyridine Complexes in Ionic Liquids (ChemistryOpen 7/2024)
by: Luciano Sanchez Merlinsky, et al.
Published: (2024)
by: Luciano Sanchez Merlinsky, et al.
Published: (2024)
A Fuel‐Driven Lock‐and‐Key System
by: Shilin Zhang, et al.
Published: (2025)
by: Shilin Zhang, et al.
Published: (2025)
Theoretical Study of Electrostatic Embedding and Properties of a Novel Quinolinone‐Chalcone Crystal and a Comparative Analysis with Dihydroquinolinone Analogs
by: Clodoaldo Valverde, et al.
Published: (2026)
by: Clodoaldo Valverde, et al.
Published: (2026)
Front Cover: Product Distribution of Steady–State and Pulsed Electrochemical Regeneration of 1,4‐NADH and Integration with Enzymatic Reaction (ChemistryOpen 8/2024)
by: Mohammed Ali Saif Al‐Shaibani, et al.
Published: (2024)
by: Mohammed Ali Saif Al‐Shaibani, et al.
Published: (2024)
Front Cover: Characteristics of Aqueous Chemical Species Generation in Plasma‐Facing Liquid Systems Using Helium Jet Plasma (ChemistryOpen 7/2024)
by: Joo Young Park, et al.
Published: (2024)
by: Joo Young Park, et al.
Published: (2024)
Front Cover: Solventless Synthesis of Zinc Sulphide Nanoparticles from Zinc Bis(diethyldithiocarbamate) as a Single Source Precursor (ChemistryOpen 6/2024)
by: Selina Ama Saah, et al.
Published: (2024)
by: Selina Ama Saah, et al.
Published: (2024)
Fusion Molecules Between the STAT5b Inhibitor Stafib‐2‐CR and a Cereblon Ligand
by: Theresa Münzel, et al.
Published: (2026)
by: Theresa Münzel, et al.
Published: (2026)
Advances in Molecularly Imprinted Polymers for Bone Biomarker Detection and Therapeutic Applications
by: Ren Yang, et al.
Published: (2025)
by: Ren Yang, et al.
Published: (2025)
Front Cover: Conversion of Cellobiose to Formic Acid as a Biomass‐Derived Renewable Hydrogen Source Using Solid Base Catalysts (ChemistryOpen 11/2024)
by: Ikuto Yoshiki, et al.
Published: (2024)
by: Ikuto Yoshiki, et al.
Published: (2024)
Evaluation of the Sedative Activity of Naringenin: In Vivo Study with Pharmacokinetics and Molecular Docking Insights
by: Dipu Bishwas, et al.
Published: (2025)
by: Dipu Bishwas, et al.
Published: (2025)
2,3‐Epoxyamide‐alcohols in Domino Reactions: En Route to Molecular Diversity
by: Abderrahman El Bouakher, et al.
Published: (2024)
by: Abderrahman El Bouakher, et al.
Published: (2024)
Molecular Engineering L‐Aspartate‐Alpha‐Decarboxylase to Enhance Catalytic Stability and Performance
by: Zihan Liu, et al.
Published: (2024)
by: Zihan Liu, et al.
Published: (2024)
Evaluation of the Antifungal Properties of Azomethine‐Pyrazole Derivatives from a Structural Perspective
by: María Isabel Murillo, et al.
Published: (2025)
by: María Isabel Murillo, et al.
Published: (2025)
Design of Promising Uranyl(VI) Complexes Thin Films with Potential Applications in Molecular Electronics
by: César Raúl Monzón González, et al.
Published: (2024)
by: César Raúl Monzón González, et al.
Published: (2024)
Front Cover: Synthesis of Thieno[2,3‐ c ]pyridine Derivatives by 1,2,3‐Triazole‐Mediated Metal‐Free Denitrogenative Transformation Reaction (ChemistryOpen 5/2025)
by: Kumsal Eroğlu, et al.
Published: (2025)
by: Kumsal Eroğlu, et al.
Published: (2025)
Design, Synthesis, Biological Evaluation and Molecular Docking Studies of a New Series of Maleimide Derivatives
by: Öznur Eyilcim, et al.
Published: (2024)
by: Öznur Eyilcim, et al.
Published: (2024)
Discovery of Potential GPRC5D Inhibitors through Virtual Screening and Molecular Dynamics Simulations
by: Xi Chen, et al.
Published: (2025)
by: Xi Chen, et al.
Published: (2025)
Similar Items
-
Chemically Driven Contraction and Elongation: Interconversion between Molecular Figure of Eight
by: Sanjaya Kumar Moharana, et al.
Published: (2025) -
Front Cover: Protein Quakes in Redox Metalloenzymes: Clues to Molecular Enzyme Conductivity Triggered by Binding of Small Substrate Molecules (ChemistryOpen 12/2024)
by: Henrik Bohr, et al.
Published: (2024) -
Front Cover: Flexible Screen‐Printed Electrochemical Sensor for Alkaline Phosphatase Detection in Biofluids for Biomedical Applications (ChemistryOpen 6/2025)
by: Panagiota M. Kalligosfyri, et al.
Published: (2025) -
Front Cover: (ChemistryOpen 2/2024)
Published: (2024) -
CYTOP® 366: A Tertiary Phosphine Inaccessible by Most Traditional Hydrophosphination Methods
by: Dino Amoroso, et al.
Published: (2024)