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Beyond the crystal: Dynamic model captures loop flexibility in swine virus drug design
Porcine reproductive and respiratory syndrome virus (PRRSV) continues to devastate the global swine industry, yet the ...
Simulations show why grains in metals and ceramics grow the way they do
A team of international scientists headed by Prof. Marco Salvalaglio from TUD–Dresden University of Technology has found out ...
Mapping how proteins bind to silica nanoparticle interactions using biophysics
Nanoparticles (NPs) are materials whose dimensions range from 1 to 1,000 nanometers (nm). Due to their nano-scale dimensions ...
C&EN12d
Molecular Dynamics Simulations of Graphene Oxide Frameworks
We use quantum mechanical calculations to develop a full set of force field parameters in order to perform molecular dynamics simulations to understand and optimize the molecular storage properties ...
Frontiers20d
An integrated approach based on FDA adverse event reporting system, network pharmacology, molecular docking, and molecular dynamics simulation analysis to study the ... - Frontiers
2.4 Molecular dynamics simulations. Based on the molecular docking results, this study identified two targets that exhibited favorable interactions with osimertinib. To further investigate the dynamic ...
C&EN25d
Molecular Dynamics Simulations of the Dynamic and Energetic Properties of Alkali and Halide Ions Using Water-Model-Specific Ion Parameters
The dynamic and energetic properties of the alkali and halide ions were calculated using molecular dynamics (MD) and free energy simulations with various different water and ion force fields including ...