AIMC Topic: Density Functional Theory

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Computational characterization and machine learning analysis of quantum optimized marine fungal metabolites targeting PD-L1 in cancer immunotherapy.

Journal of computer-aided molecular design Dec 29, 2025
Cancer immune evasion is predominantly mediated through immune checkpoint pathways, such as the PD-1/PD-L1 axis. In this mechanism, PD-L1, which is often overexpressed on tumor cells, binds to PD-1 receptors on T cells, resulting in the inhibition of...
Fungi Quantum Theory Immunotherapy Density Functional Theory Machine Learning Neoplasms Humans Immune Checkpoint Inhibitors B7-H1 Antigen Molecular Docking Simulation
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Adsorption Energy Prediction Model for CO Reduction on Electrocatalysts Containing Previously Unencountered Metal Elements.

Journal of chemical information and modeling Dec 19, 2025
Electrochemical carbon dioxide reduction (CORR) using electrocatalysts has gained attention for its potential to convert atmospheric CO into value-added chemicals. Recently, machine learning (ML) has emerged as a promising approach for catalyst devel...
Machine Learning Metals Density Functional Theory Electrochemical Techniques Catalysis Adsorption Oxidation-Reduction Thermodynamics Models, Chemical Carbon Dioxide
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Toward Complete Molecular Structure Prediction from Infrared Spectroscopy Using Deep Learning.

Journal of chemical information and modeling Dec 17, 2025
Infrared (IR) spectroscopy is a broadly used tool to solve the molecular structures of unknown compounds. Though the theory of generating IR spectra from molecules is well established, the inverse problem of solving molecular structures from given sp...
Molecular Structure Spectrophotometry, Infrared Deep Learning Density Functional Theory
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Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials.

Journal of chemical information and modeling Nov 12, 2025
Dispersion-corrected density functional theory (DFT-D) is widely employed to model large molecular systems at an affordable computational cost and to develop machine-learning interatomic potentials (MLIPs), enabling reliable molecular dynamics (MD) s...
Molecular Dynamics Simulation Solutions Thermodynamics Water Density Functional Theory Machine Learning
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Low-Cost, High-Accuracy Reactivity Modeling: Integrating Genetic Algorithms and Machine Learning with Multilevel DFT Calculations.

Journal of chemical information and modeling Nov 10, 2025
Accurate prediction of Gibbs activation energies (Δ) for Diels-Alder (DA) reactions remains a critical challenge in computational chemistry, as conventional density functional theory (DFT) methods often fail to consistently achieve chemical accuracy ...
Genetic Algorithms Machine Learning Algorithms Thermodynamics Density Functional Theory Cycloaddition Reaction
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Unraveling electronic structure modulation mechanism in cobalt spinel Fenton-like catalysis by integrating density functional theory and machine learning.

Water research Nov 7, 2025
Heterogeneous Fenton-like catalysis holds significant promise for environmental remediation, yet conventional trial-and-error methodologies fail to capture the intrinsic structure-activity relationships in catalyst design. Herein, we present an integ...
Catalysis Iron Cobalt Machine Learning Density Functional Theory
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3d electron cloud descriptors for enhanced QSAR modeling of anti-colorectal cancer compounds.

Journal of computer-aided molecular design Oct 24, 2025
To address limitations of conventional Quantitative Structure-Activity Relationship (QSAR) descriptors in capturing molecular electronic and spatial complexity, we developed a high-dimensional framework using three-dimensional electron density featur...
Humans Colorectal Neoplasms Antineoplastic Agents Machine Learning Electrons Density Functional Theory Quantitative Structure-Activity Relationship Models, Molecular
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γ-Graphyne as a Functional 2D Nanoarchitectonics for Room-Temperature Chemiresistive-Potentiometric Sensing Interfaces.

ACS sensors Oct 1, 2025
The development of highly selective gas sensors operating at room temperature with detection capabilities in the parts-per-billion (ppb) range is one of fundamental and technological interest across diverse fields. Conventional sensor arrays often su...
Nitrogen Dioxide Nanostructures Graphite Temperature Density Functional Theory
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Integrated machine learning, molecular dynamics, and DFT-based approach to elucidate the inhibitory effect of Ciprofloxacin analogues against fluoroquinolone-resistant Salmonella Typhi.

Archives of microbiology Sep 8, 2025
Salmonella enterica serovar Typhi, the etiological agent of Typhoid fever, remains a critical public health concern associated with high morbidity in many developing countries. The widespread emergence of multidrug-resistant (MDR) Salmonella Typhi st...
Mutation Drug Resistance, Bacterial Machine Learning Salmonella typhi Molecular Docking Simulation Ciprofloxacin Anti-Bacterial Agents Microbial Sensitivity Tests Density Functional Theory Molecular Dynamics Simulation Drug Resistance, Multiple, Bacterial Typhoid Fever Bacterial Proteins Fluoroquinolones DNA Gyrase
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Chemical Space Exploration with Artificial "Mindless" Molecules.

Journal of chemical information and modeling Sep 2, 2025
We introduce MindlessGen, a Python-based generator for creating chemically diverse, "mindless" molecules through random atomic placement and subsequent geometry optimization. Using this framework, we constructed the benchmark set, containing 2061 mo...
Machine Learning Density Functional Theory
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