AIMC Topic: Molecular Dynamics Simulation
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ABEEM Polarizable Force Field for PC Lipids: Parameterization and Molecular Dynamics Simulations.
Journal of chemical theory and computation
Jul 3, 2025
In additive force fields, the charge is a tunable parameter designed to represent average polarization effects through a mean-field average, which could not accurately respond to different environments. The polarizable force field (PFF) offers enhanc...
AI-Accelerated Identification of Novel Antimicrobial Peptides for Inhibiting .
Journal of agricultural and food chemistry
Jul 1, 2025
Fusarium head blight caused by threatens global wheat production, causing substantial yield reduction and mycotoxin accumulation. This study harnessed machine learning to accelerate the discovery of antifungal peptides targeting this phytopathogen. ...
Deep learning-based dipeptidyl peptidase IV inhibitor screening, experimental validation, and GaMD/LiGaMD analysis.
BMC biology
Jul 1, 2025
BACKGROUND: Dipeptidyl peptidase-4 (DPP4) is considered a crucial enzyme in type 2 diabetes (T2D) treatment, targeted by inhibitors due to its role in cleaving glucagon-like peptide-1 (GLP-1). In this study, a novel DPP4 inhibitor screening strategy ...
Integrative machine learning and molecular simulation approaches identify GSK3β inhibitors for neurodegenerative disease therapy.
Scientific reports
Jul 1, 2025
Neurodegenerative diseases (NDDs), including Alzheimer's disease (AD) and Parkinson's disease (PD), are a growing global health concern, especially among the elderly, posing significant challenges to well-being and survival. GSK3β, a serine/threonine...
In-silico guided identification and studies of potential FFAR4 agonists for type 2 diabetes mellitus therapy.
Expert opinion on drug discovery
Jun 28, 2025
BACKGROUND: The activation of free fatty acid receptor 4 (FFAR4) enhances insulin sensitivity and glucose uptake while mitigating inflammation. It is a promising therapeutic approach for managing type 2 diabetes mellitus (T2DM).
Discovery of SARS-CoV-2 papain-like protease inhibitors through machine learning and molecular simulation approaches.
Drug discoveries & therapeutics
Jun 27, 2025
The papain-like protease (PLpro), a cysteine protease found in severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), plays a crucial role in viral replication by cleaving the viral polyproteins and interfering with the host's innate immune re...
Molecular dynamics-driven drug discovery.
Physical chemistry chemical physics : PCCP
Jun 18, 2025
Molecular dynamics (MD) simulation is an important tool and has a wide range of applications in many scientific fields, including drug discovery. Herein, focusing on drug discovery, the early compound discovery stage in particular, we discuss some of...
Coordinated Residue Motions at the Enzyme-Substrate Interface Promote DNA Translocation in Polymerases.
Journal of the American Chemical Society
Jun 17, 2025
The translocation of DNA in polymerase (Pol) enzymes is a critical step for Pol-mediated nucleic acid polymerization, essential for storing and transmitting genetic information in all living organisms. During this process, the newly elongated double-...
The continuous evolution of biomolecular force fields.
Structure (London, England : 1993)
Jun 16, 2025
Biomolecular force fields have continuously evolved to improve their accuracy and broaden their applications in biological and therapeutic discoveries. The rapid adaptation of advanced computational technology, in particular the recent deep learning ...
Next-generation cancer therapeutics: unveiling the potential of liposome-based nanoparticles through bioinformatics.
Mikrochimica acta
Jun 16, 2025
Cancer remains one of the most deadly diseases in the world, requiring constant growth and improvements in therapeutic strategies. Traditional cancer treatments, such as chemotherapy, radiotherapy, and surgery, have limitations like off-target releas...
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