Computational methods have revolutionised drug design by integrating molecular dynamics simulations with advanced free energy calculations. This approach allows researchers to predict binding ...
Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...
Abstract:Professor Hirotoshi Mori (Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University), together with Nichika Ozawa ...
The approach enables objective and automatic determination of the quantum-mechanical region based on electronic-state changes ...
Researchers at University of Jyväskylä (Finland) advance understanding of gold nanocluster behavior at elevated temperatures ...
Scientists have identified and demonstrated a method to process a plant-based material called nanocellulose that reduced energy needs by a whopping 21%, using simulations on the lab's supercomputers ...
Establishing a new quantum mechanics/molecular mechanics design principle based on electronic-state responses.
Beauty R&D is shifting toward “materials intelligence,” using AI and atom-level simulation to model ingredient interactions, ...
Automatically numbering and weighting electronic states instead of taking averages improves estimates of target molecular orbitals.
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