Devdiscourse

PathGennie enables unbiased simulation of rare molecular events, boosting drug discovery

In the pharmaceutical discovery process, understanding a drug’s residence time—the duration a molecule remains bound to its ...
eLife

DendroTweaks, an interactive approach for unraveling dendritic dynamics

An interactive toolbox for standardizing, validating, simulating, reducing, and exploring detailed biophysical models that can be used to reveal how morpho-electric properties map to dendritic and ...
IEEE

Parallelization Strategies for DeepMD-Kit Using OpenMP: Enhancing Efficiency in Machine Learning-Based Molecular Simulations

Abstract: DeepMD-kit enables deep learning-based molecular dynamics (MD) simulations that require efficient parallelization to leverage modern HPC architectures. In this work, we optimize DeepMD-kit ...
C&EN

Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis, Crystallography, and Enzyme Kinetics to Reveal Plausible Steps of Isocyanide Hydratase ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Non-Commercial (NC): Only non-commercial uses of the work are permitted. A complete ...
Hosted on MSN

Card Trick #66 – Reversible Control in the 100 Tricks Series

Tutorial 66 in the 100 Cool Things with Cards series introduces a trick based on reversible card control. This method allows you to subtly manage the selection without breaking flow or revealing any ...
Frontiers

Molecular simulations of cavitation bubble dynamics

PoreLab, The Njord Centre, Department of Physics, University of Oslo, Oslo, Norway We study the cavitation bubble that forms as a nano-scale spherical surface is detached from a flat surface using ...
ucdavis.edu

Molecular Simulations Show Graphite ‘Hijacks’ Diamond Formation Through Unexpected Crystallization Pathways

Molten carbon can form into either diamond or graphite. A new study shows how graphite can sometimes form even under conditions that should lead to diamond. (Getty Images) The graphite found in your ...
IEEE

Computational Approaches to Molecular Dynamics Simulation for Drug Design and Discovery

Abstract: Since they offer profound insights into the atomic-level interactions between drug candidates and their biological targets, molecular dynamics (MD) simulations have become extremely ...
Geeky Gadgets

MS Excel: Dynamically Add Blank Rows for Perfect Data Clarity

Working with large datasets in Excel often presents challenges, particularly when clarity and organization are essential. Dynamically inserting blank rows between items is a highly effective method to ...
Scientific Research Publishing

Properties of Selenium under Tensile Stretch: A Molecular Dynamics Simulation ()

Selenium is the third element of the group of chalcogens and is especially used in electrotechnical applications. Since many manufacturing processes use thin films of the material, knowledge of the ...
Frontiers

Molecular dynamics simulation on the heat transfer at liquid-solid interfaces and enhancement mechanism

1 Department of Mechanical and Electrical Engineering, University of Shaoxing, Shaoxing, China 2 School of Energy and Power Engineering, Northeast Electric Power University, Jilin, China There has ...