AIMC Topic: Hydrogen Bonding
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Squid-Inspired Anti-Salt Skin-Like Elastomers With Superhigh Damage Resistance for Aquatic Soft Robots.
Advanced materials (Deerfield Beach, Fla.)
Sep 12, 2024
Cephalopod skins evolve multiple functions in response to environmental adaptation, encompassing nonlinear mechanoreponse, damage tolerance property, and resistance to seawater. Despite tremendous progress in skin-mimicking materials, the integration...
Insights into the Interaction Mechanisms of Peptide and Non-Peptide Inhibitors with MDM2 Using Gaussian-Accelerated Molecular Dynamics Simulations and Deep Learning.
Molecules (Basel, Switzerland)
Jul 18, 2024
Inhibiting MDM2-p53 interaction is considered an efficient mode of cancer treatment. In our current study, Gaussian-accelerated molecular dynamics (GaMD), deep learning (DL), and binding free energy calculations were combined together to probe the bi...
Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen.
Molecules (Basel, Switzerland)
May 14, 2024
Deep eutectic solvents (DESs) are commonly used in pharmaceutical applications as excellent solubilizers of active substances. This study investigated the tuning of ibuprofen and ketoprofen solubility utilizing DESs containing choline chloride or bet...
Machine Learning Exploration of the Relationship Between Drugs and the Blood-Brain Barrier: Guiding Molecular Modification.
Pharmaceutical research
Apr 11, 2024
OBJECTIVE: This study aimed to improve the efficiency of pharmacotherapy for CNS diseases by optimizing the ability of drug molecules to penetrate the Blood-Brain Barrier (BBB).
Artificial Intelligence-based Amide-II Infrared Spectroscopy Simulation for Monitoring Protein Hydrogen Bonding Dynamics.
Journal of the American Chemical Society
Jan 19, 2024
The structurally sensitive amide II infrared (IR) bands of proteins provide valuable information about the hydrogen bonding of protein secondary structures, which is crucial for understanding protein dynamics and associated functions. However, deciph...
Investigating the bispecific lead compounds against methicillin-resistant SarA and CrtM using machine learning and molecular dynamics approach.
Journal of biomolecular structure & dynamics
Dec 26, 2023
Methicillin-resistant Staphylococcus aureus (MRSA) is a notorious pathogen that has emerged as a serious global health concern over the past few decades. Staphylococcal accessory regulator A (SarA) and 4,4'-diapophytoene synthase (CrtM) play a crucia...
Virtual screening and invitro evaluation of cyclooxygenase inhibitors from using the machine learning tool.
Journal of biomolecular structure & dynamics
Oct 30, 2023
has a variety of compounds, and some of these compounds may have anti-inflammatory and antioxidant properties. In the present study, we identified the compounds in the leaf extract of through Gas Chromatography-Mass Spectrometry (GC-MS) analysis an...
Prediction of thermophilic protein using 2-D general series correlation pseudo amino acid features.
Methods (San Diego, Calif.)
Aug 19, 2023
The demand for thermophilic protein has been increasing in protein engineering recently. Many machine-learning methods for identifying thermophilic proteins have emerged during this period. However, most machine learning-based thermophilic protein id...
Elucidating the Role of Hydrogen Bonding in the Optical Spectroscopy of the Solvated Green Fluorescent Protein Chromophore: Using Machine Learning to Establish the Importance of High-Level Electronic Structure.
The journal of physical chemistry letters
Jul 17, 2023
Hydrogen bonding interactions with chromophores in chemical and biological environments play a key role in determining their electronic absorption and relaxation processes, which are manifested in their linear and multidimensional optical spectra. Fo...
Mathematical and Machine Learning Approaches for Classification of Protein Secondary Structure Elements from Coordinates.
Biomolecules
May 31, 2023
Determining Secondary Structure Elements (SSEs) for any protein is crucial as an intermediate step for experimental tertiary structure determination. SSEs are identified using popular tools such as DSSP and STRIDE. These tools use atomic information ...
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