Tag: Atomism

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New Algorithm Automates Molecular Modeling for Drug Discovery Research

Researchers have developed an automated approach to parametrizing small molecules within the Martini 3 coarse-grained model. The method uses experimental data to optimize molecular behavior, potentially accelerating drug discovery timelines. This breakthrough addresses one of the most tedious aspects of molecular dynamics simulations.

Breakthrough in Automated Molecular Parametrization

Scientists have developed an innovative automated approach to parametrizing small molecules within the Martini 3 coarse-grained model, according to recent reports. The new method, implemented within the CGCompiler framework, reportedly uses a mixed-variable particle swarm optimization algorithm to eliminate the need for manual parameter adjustment, sources indicate. This development could significantly accelerate drug discovery research by streamlining one of the most time-consuming aspects of molecular dynamics simulations.

by Mason Drayton
ResearchScience

Computational Breakthrough Predicts Viable Zeolite Structures with Near-Perfect Accuracy

A new computational workflow has successfully distinguished viable zeolite intergrowths from hypothetical ones with unprecedented accuracy. The method, validated by experimental synthesis, could accelerate the discovery of novel materials for industrial applications. This approach marks a significant advancement in materials science by combining high-throughput screening with physicochemical energy descriptors.

Revolutionary Computational Method for Zeolite Discovery

Scientists have developed a groundbreaking computational approach that reportedly distinguishes feasible from unfeasible zeolite intergrowths with near-perfect accuracy, according to research published in Nature Materials. The study demonstrates how high-throughput screening combined with energy descriptors can predict which zeolite pairs can form intergrown structures, potentially accelerating the discovery of new materials for catalysis and separation processes.

by Mason Drayton