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Interfacial Interactions of Phosphatidylglycerol with Oligonucleotide DNA Revealed by Molecular Dynamics Method by the molecular dynamics method. Molecular docking has shown that these components form a stable complex with 5
Molecular dynamics of the halloysite nanotubes© 2018 the Owner Societies. We report large-scale and long-time molecular dynamics simulations
The fluctuation analysis of conformational mobility for pyridoxine derivatives in the active site of acetylcholinesterase and Molecular Dynamics methods allowed us to estimate the drug potential of inhibitors more efficiently
Coherent control of the molecular dynamics in a liquid by femtosecond four-pulse excitation liquid. As an example, we model the optical molecular responses resulting in the optical Kerr effect
Multidimensional insights involving electrochemical and: In silico investigation into the corrosion inhibition of newly synthesized pyrazolotriazole derivatives on carbon steel in a HCl solution theory (DFT), and molecular dynamics (MD) simulation techniques. The experimental results showed
Molecular polymorphism of human enzymes as the basis of individual sensitivity to drugs. Supercomputer-assisted modeling as a tool for analysis of structural changes and enzymatic activity of proteins associated with molecular polymorphism of human enzymes is discussed. The influence of molecular polymorphism
Prediction of the three-dimensional structure of the protein SaHPF and analysis of its molecular dynamics of homology and ab initio. This model of the protein was analyzed by equilibrium molecular dynamics method
Essential Dynamics of DNA-Antibody Complexes or not containing a thymine dimer. Molecular dynamics simulations are used in conjunction with the Principle
Interaction of Scots Pine Defensin with Model Membrane by Coarse-Grained Molecular Dynamics into the fungal cell membrane. However, the exact molecular mechanism of their action remains poorly defined
Computer Simulation of the Elastic Properties of Titanium Alloys for Medical Applications properties of α+β- and β-titanium alloys, used for medical purposes, within the framework of the molecular-dynamics
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