Molecular Dynamics

Concrete as a Hierarchical Structural Composite Material

Multiscale Modeling / Molecular Dynamics / Composite Material / Microstructures / Interdisciplinary Engineering / Numerical Analysis and Computational Mathematics / Chemical Composition / Numerical Analysis and Computational Mathematics / Chemical Composition

BraTrack

Fluid Dynamics / Molecular Dynamics / Flow Visualization / Molecular Graphics / Tracking system

RNA unrestrained molecular dynamics ensemble improves agreement with experimental NMR data compared to single static structure: a test case

Thermodynamics / RNA / Nuclear Magnetic Resonance / Magnetic Resonance Spectroscopy / Molecular Dynamics / Nmr Structure / Hydrogen Bond / Hydrogen Bonding / Model System / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Data Consistency / MD Simulation / Force Field Analysis / Nuclear Overhauser Effect / Coupling Constant / Nmr Structure / Hydrogen Bond / Hydrogen Bonding / Model System / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Data Consistency / MD Simulation / Force Field Analysis / Nuclear Overhauser Effect / Coupling Constant

RNA unrestrained molecular dynamics ensemble improves agreement with experimental NMR data compared to single static structure: a test case

Thermodynamics / RNA / Nuclear Magnetic Resonance / Magnetic Resonance Spectroscopy / Molecular Dynamics / Nmr Structure / Hydrogen Bond / Hydrogen Bonding / Model System / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Data Consistency / MD Simulation / Force Field Analysis / Nuclear Overhauser Effect / Coupling Constant / Nmr Structure / Hydrogen Bond / Hydrogen Bonding / Model System / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Data Consistency / MD Simulation / Force Field Analysis / Nuclear Overhauser Effect / Coupling Constant

Valproic Acid as a Potential Inhibitor of Plasmodium falciparum Histone Deacetylase 1 (PfHDAC1): An in Silico Approach

Genetics / Molecular Dynamics / Humans / HIstone Deacetylase / Docking / Molecular sciences / Valproic Acid / Plasmodium falciparum / Antimalarials / Binding Energy / Protozoan Proteins / Histone deacetylase inhibitors / Molecular sciences / Valproic Acid / Plasmodium falciparum / Antimalarials / Binding Energy / Protozoan Proteins / Histone deacetylase inhibitors

Estudo do efeito da adição de frustração no enovelamento de proteínas utilizando modelos baseados em estruturas

Protein Folding / Molecular Dynamics / Aleph

A new Factor Xa inhibitor from Amblyomma cajennense with a unique domain composition

Molecular modeling / Molecular Dynamics / Humans / Escherichia coli / Animals / Molecular cloning / Ixodidae / Salivary Gland / Structure activity Relationship / Recombinant Proteins / Bioactive Compound / Molecular Dynamic Simulation / Factor Xa / cDNA library / Biochemistry and cell biology / Molecular cloning / Ixodidae / Salivary Gland / Structure activity Relationship / Recombinant Proteins / Bioactive Compound / Molecular Dynamic Simulation / Factor Xa / cDNA library / Biochemistry and cell biology

A new Factor Xa inhibitor from Amblyomma cajennense with a unique domain composition

Molecular modeling / Molecular Dynamics / Humans / Escherichia coli / Animals / Molecular cloning / Ixodidae / Salivary Gland / Structure activity Relationship / Recombinant Proteins / Bioactive Compound / Molecular Dynamic Simulation / Factor Xa / cDNA library / Biochemistry and cell biology / Molecular cloning / Ixodidae / Salivary Gland / Structure activity Relationship / Recombinant Proteins / Bioactive Compound / Molecular Dynamic Simulation / Factor Xa / cDNA library / Biochemistry and cell biology

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