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Three-dimensional structures of carbohydrates and where to find them of computational methods for efficient treatment and management of spatial (3D) structural features
Modeling of thermal transport in electronic nano-devices using methods of molecular dynamicsModeling of thermal transport in electronic nano-devices using methods of molecular dynamics
Method of molecular dynamics investigation of diffusion in solid solutions with consideration of ordering effects on the example of V50W50 and V90W10 alloys in solid solutions based on molecular dynamics (MD), taking into account the effects of ordering
Docking and molecular dynamics simulations in potential drugs discovery: An application to influenza virus M2 proteinMolecular docking is a common method for searching new potential drugs. Improvement of the results
Investigation of compact denatured state of protein by molecular dynamics simulation denatured state, the method of molecular dynamics simulation seems to be very useful.
Nonlocal heat transfer in two-dimensional Lennard-Jones crystal: Application of the molecular dynamics method is considered in the frame of molecular dynamics method. Calculations of heat flux, its time derivative
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
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
Investigation of compact denatured state of protein by molecular dynamics simulation denatured state, the method of molecular dynamics simulation seems to be very useful.
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