Visual Molecular Dynamics (vmd) - Catalysis

Relevant Publications

A Comparative Analysis of SARS-CoV-2 Variants of Concern (VOC) Spike Proteins Interacting with hACE2 Enzyme.

Issue Release: 2024

Molecular dynamics simulations of the effect of starch on transport of water and ions through graphene nanopores.

Issue Release: 2024

Exploring KRas Protein Dynamics: An Integrated Molecular Dynamics Analysis of KRas Wild and Mutant Variants.

Issue Release: 2024

Lambda-ABF: Simplified, Portable, Accurate, and Cost-Effective Alchemical Free-Energy Computation.

Issue Release: 2024

Intermolecular interactions in water and ethanol solution of ethyl acetate: Raman, DFT, MEP, FMO, AIM, NCI-RDG, ELF, and LOL analyses.

Issue Release: 2024

Molecular dynamic studies into the comparative optimization of thermo-mechanical characters of nano-composites of Ag and Cu reinforced by Graphene.

Issue Release: 2023

The Dynamic Nature of Graphene Active Sites in the HO Gasification process: A ReaxFF and DFT Study.

Issue Release: 2023

Performance efficient macromolecular mechanics via sub-nanometer shape based coarse graining.

Issue Release: 2023

Molecular modeling study of natural products as potential bioactive compounds against SARS-CoV-2.

Issue Release: 2023

Molecular Dynamics Simulations of RNA Motifs to Guide the Architectural Parameters and Design Principles of RNA Nanostructures.

Issue Release: 2023

Inhibition of human androgen receptor by delta 9-tetrahydro-cannabinol and cannabidiol related to reproductive dysfunction: A computational study.

Issue Release: 2022

Investigation of interactions of doxorubicin with purine nucleobases by molecular modeling.

Issue Release: 2022

Investigation of the adsorption performance and mechanism of 2-mercaptoethane sulfonic acid intercalated modified layered double hydroxide on heavy metal ions.

Issue Release: 2022

Investigation of the efficient adsorption performance and adsorption mechanism of 3D composite structure La nanosphere-coated Mn/Fe layered double hydrotalcite on phosphate.

Issue Release: 2022

Small Molecules Targeting SARS-CoV-2 Spike Glycoprotein Receptor-Binding Domain.

Issue Release: 2022

A brand new two-phase wet oxidation absorption system for the simultaneous removal of SO and NO from simulated marine exhaust gas.

Issue Release: 2022

Generalized correlation-based dynamical network analysis: a new high-performance approach for identifying allosteric communications in molecular dynamics trajectories.

Issue Release: 2020

Molywood: streamlining the design and rendering of molecular movies.

Issue Release: 2020

Molcontroller: A VMD Graphical User Interface Featuring Molecule Manipulation.

Issue Release: 2020

Scalable Analysis of Authentic Viral Envelopes on FRONTERA.

Issue Release: 2020

How Does Reactant Concentration Affect Reaction Rate?

How Does Thermal Imaging Improve Catalyst Design?

Why is Real-Time Collaboration Important?

What Prerequisites are Needed?

Can Spin-Spin Interactions be Tuned?

What Educational Resources Are Available?

What are the Limitations of AAS?

What is Dispersion in Catalysis?

What is Alternative Fuel?

What is Reliability in Catalysis?

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