Quantum simulator reveals how vibrations steer energy flow in molecules

Researchers led by Rice University's Guido Pagano used a specialized quantum device to simulate a vibrating molecule and ...
SiliconANGLE

Google demonstrates verifiable quantum simulation that reveals molecular shapes

Google LLC’s quantum division today released research showing that its Willow quantum chip can provide elegant and accurate simulations about the physical properties of molecules much faster than ...
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 ...
C&EN

Molecular Dynamics Simulation Study of Polyvinylpyrrolidone as a Kinetic Inhibitor for Natural Gas Hydrates under Ultradeepwater Conditions

State Key Laboratory of Unconventional Oil & Gas Development, China University of Petroleum (East China), Ministry of Education, Qingdao 266580, China School of Petroleum Engineering, China University ...
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 ...
Phys.org

New AI tool models protein dynamics, aiding drug discovery and protein research

A major scientific advance in protein modeling developed by Microsoft Research AI for Science, has been published in Science. The study introduces BioEmu, a generative deep learning system that ...
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 ...
Frontiers

Structure-based molecular screening and dynamic simulation of phytocompounds targeting VEGFR-2: a novel therapeutic approach for papillary thyroid carcinoma

1 Department of General Surgery, Xinqiao Hospital, The Army Medical University, Chongqing, China 2 Department of Hematology-Oncology, Chongqing University Cancer Hospital, Chongqing, China Papillary ...
Scientific American

Single Atom Acts as a Quantum Computer and Simulates Molecules

A single atom has performed the first full quantum simulations of how certain molecules react to light. The researchers who carried out the feat say that their minimalistic approach could dramatically ...
IEEE

Acceleration of Power System Dynamic Simulations Using a Deep Equilibrium Layer and Neural ODE Surrogate

Abstract: The dominant paradigm for power system dynamic simulation is to build system-level simulations by combining physics-based models of individual components. The sheer size of the system along ...
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 ...