Accelerated Molecular Dynamics (amd) - Catalysis

Relevant Publications

In silico study of androgen receptor N-terminal domain and exploration of its modulators.

Issue Release: 2024

Insights into the Dissociation Process and Binding Pattern of the BRCT7/8-PHF8 Complex.

Issue Release: 2024

The Light Chain Allosterically Enhances the Protease Activity of Murine Urokinase-Type Plasminogen Activator.

Issue Release: 2024

Roles of Accelerated Molecular Dynamics Simulations in Predictions of Binding Kinetic Parameters.

Issue Release: 2024

Accelerated molecular dynamics study of the interaction mechanism between small molecule inhibitors and phosphoglycerate mutase 1.

Issue Release: 2024

Conformational analysis of the IQSEC2 protein by statistical thermodynamics.

Issue Release: 2024

Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units.

Issue Release: 2023

Structure-activity correlations for peptaibols obtained from clade Longibrachiatum of : A combined experimental and computational approach.

Issue Release: 2023

Development and Evaluation of a Self-Nanoemulsifying Drug Delivery System for Sinapic Acid with Improved Antiviral Efficacy against SARS-CoV-2.

Issue Release: 2023

Structural insight into G2019S mutated LRRK2 kinase and brain-penetrant type I inhibitor complex: a molecular dynamics approach.

Issue Release: 2023

Effect of Fc core fucosylation and light chain isotype on IgG1 flexibility.

Issue Release: 2023

Modeling the Effect on a Novel Fungal Peptaibol Placed in an All-Atom Bacterial Membrane Mimicking System via Accelerated Molecular Dynamics Simulations.

Issue Release: 2023

A novel inhibitor of SARS-CoV infection: Lactulose octasulfate interferes with ACE2-Spike protein binding.

Issue Release: 2023

Accelerated Molecular Dynamics for Peptide Folding: Benchmarking Different Combinations of Force Fields and Explicit Solvent Models.

Issue Release: 2023

GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design.

Issue Release: 2022

Structural Validation by the -Factor Properly Regulates Boost Potentials Imposed in Conformational Sampling of Proteins.

Issue Release: 2022

Ritonavir and xk263 Binding-Unbinding with HIV-1 Protease: Pathways, Energy and Comparison.

Issue Release: 2022

Binding Analysis Using Accelerated Molecular Dynamics Simulations and Future Perspectives.

Issue Release: 2022

Peptide Dynamics and Metadynamics: Leveraging Enhanced Sampling Molecular Dynamics to Robustly Model Long-Timescale Transitions.

Issue Release: 2022

Assessment of mutations on RBD in the Spike protein of SARS-CoV-2 Alpha, Delta and Omicron variants.

Issue Release: 2022

Why is a Controlled Atmosphere Important?

How Does Nanostructuring Enhance Electrode Performance?

What is the Role of Catalysis in Hydrogen Production?

How Do Technological Advancements Influence Speculation?

What are Agricultural Chemicals?

What is Geometry Optimization?

How is Bronsted Acidity Measured?

Why is Graphitic Carbon Nitride Important in Catalysis?

How are Metal Sites Characterized?

How is Selective Permeability Achieved?

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