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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
Varfolomeev S., Lushchekina S., Nemukhin A., Kulakova A., Kots E., Makhaeva G., Delacour H., Lockridge O., Masson P.
supercomputer-assisted modeling as a tool for assessment of molecular mechanism of the impact of point mutations
Novel carbon nanostructures: molecular and covalent bound graphene-fullerene crystals
Artyukh, A., Chernozatonskii, L.
Different models based on graphene and fullerens were proposed. Such structures can be obtained
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
Varfolomeev S., Lushchekina S., Nemukhin A., Kulakova A., Kots E., Makhaeva G., Delacour H., Lockridge O., Masson P.
supercomputer-assisted modeling as a tool for assessment of molecular mechanism of the impact of point mutations
Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process
Sushko Y., Novotarskyi S., Körner R., Vogt J., Abdelaziz A., Tetko I.
to interpret QSAR models and allowed identification of a number of "significant" molecular transformations
Molecular interaction of silicon quantum dot micelles with plasma proteins: Hemoglobin and thrombin
Chinnathambi S., Karthikeyan S., Hanagata N., Shirahata N.
spectroscopy, circular dichroism spectroscopy and molecular modelling studies after interaction with non
The theory of hindered molecular motion and its application to spectroscopic studies
Bashirov F., Gaisin N.
A stochastic theory of the classical local hindered motion of small molecules in molecular
Comparative analysis of mice acetylcholinesterases by functional amino acid residues and molecular screening
Ayupov R., Andrianov G., Akberova N.
of the acetylcholinesterase (AChE) active site, which showed that the existing three-dimensional models either have
An automated protocol for modelling peptide substrates to proteases
Ochoa R.
to their specificity towards their substrates. However, depending on the family and molecular function, they can also
Modeling of thermal transport in electronic nano-devices using methods of molecular dynamics
Belko, V. I.
Modeling of thermal transport in electronic nano-devices using methods of molecular dynamics
Three-dimensional structures of carbohydrates and where to find them
Scherbinina S.I.
to carbohydrates and their derivatives. Databases, molecular modeling and experimental data validation services

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