Latest Articles for Molecular Dynamics

Research highlights potential drugs to inhibit Aurora-B and treat cancer.

New methods improve predictions of lattice thermal conductivity in materials.

Examining how FRET reveals insights into molecular dynamics and behavior.

Researchers assess aspirin forms' stability using computer modeling and machine learning.

Analyzing the structural properties of amorphous NaOCl for energy storage applications.

Explore how information theory enhances our knowledge of materials behavior.

A new approach reveals how proteins function in natural environments.

GROMACS integrates SYCL for improved performance on AMD GPUs in molecular dynamics simulations.

An overview of bulk viscosity's impact on plasmas, focusing on diatomic ions.

A new method combines machine learning with coarse graining for better material modeling.

Research reveals how enzyme tunnels impact functionality and response to mutations.

A review of the Bond Polarizability Model's effectiveness in Raman spectroscopy analysis.

A new interface enhances molecular dynamics simulations under realistic conditions.

Hybrid approach improves simulations of complex molecular behaviors using expert knowledge and data.

Scientists utilize quantum machine learning to simulate molecular behaviors accurately and efficiently.

Study of particle interaction in a plasma system with two distinct surfaces.

Allo-Allo offers a novel way to identify allosteric sites based on protein sequences.

New methods offer insights into warm dense hydrogen's electron and ion dynamics.

A new tool simplifies the creation of potential energy surfaces for chemistry research.

Cholesterol significantly influences G protein-coupled receptors and their role in drug responses.

Examining the properties and potential applications of hybrid perovskites.

Study reveals how temperature impacts HfO2's structural phases.

This study looks at how small particles behave during low-speed collisions.

Recent advancements in studying warm dense matter using Bohm SPH show promising results.

Research enhances models for deep eutectic mixtures with unique properties.

A look at AlphaFold2's predictions and potential misinterpretations in protein structures.

This study examines frequency-dependent viscosity effects on molecular movement in liquids.

Discover the unique characteristics and importance of α-synuclein in brain health.

A novel approach improves atomic structure modeling for materials science.

Introducing Flow Matching for Reaction Coordinates to simplify biomolecular analysis.

New DFXM model reveals dislocation structures and their impact on material behavior.

A study on ionisation in hydrogen using classical molecular dynamics simulations.

A computer model improves the study of schreibersite, a mineral linked to early life.

This article discusses the integration of VR and molecular dynamics for research advancements.

Study reveals efficient data sharing in ML models for battery technology.

Research reveals new findings on the toxicity of PFAS and their health effects.

New technique significantly accelerates molecular dynamics simulations by optimizing reset conditions.

IDRs are crucial for protein function and stability.

A new method simplifies feature selection in molecular simulations using graph neural networks.

Study reveals intriguing dynamics of neon dimers when exposed to laser energy.