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Reaction ensemble molecular dynamics: Direct simulation of the dynamic equilibrium properties of chemically reacting mixtures.
molecular simulation method to study the dynamics of chemically reacting mixtures is presented. The method uses a combination of stochastic and dynamic properties. The method couples a molecul...
CF - Fyzikální chemie a teoretická chemie
- 2004 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Detailed study of interactions between small molecules and proteins using molecular modeling
by molecular modeling methods. The molecular docking combined with flexible conformational search, molecular dynamics and quantum dynamics are the most used modeling methods kinase (CDK2...
CF - Fyzikální chemie a teoretická chemie
- 2004 •
- D
Rok uplatnění
D - Stať ve sborníku
Molecular Dynamics Study of Protein-Ligand Interactions
by molecular modeling methods. The molecular docking combined with flexible conformational search, molecular dynamics and quantum dynamics are the most used modeling methods (CDK2) using...
CF - Fyzikální chemie a teoretická chemie
- 2005 •
- D
Rok uplatnění
D - Stať ve sborníku
Study of HincII endonuclease by molecular dynamics methods
Pre-reaction complexes of restriction endonuclease HincII were studied by classical molecular dynamics and a special method anisotropic thermal diffusion (ATD). This study explained the role of ions in the active site, ...
CE - Biochemie
- 2010 •
- O
Rok uplatnění
O - Ostatní výsledky
Correction of Vibrational Broadening in Molecular Dynamics Clusters with the Normal Mode Optimization Method
Partial optimization in normal-mode coordinates is used on empirical basis to reduce the broadening in simulations of molecular spectra based on molecualr dynamics....
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Research Progress and Prospect of Molecular Dynamics of Asphalt Systems(Review)
comprehensively analyzed. The results show that the molecular dynamics method of bitumen and microscopic scale to develop multiscale research. The molecular dynamics is a kind conditions to track mole...
Civil engineering
- 2020 •
- JSC •
- Link
Rok uplatnění
JSC - Článek v periodiku v databázi SCOPUS
Výsledek na webu
Molecular dynamics simulation of cdk2/ATP complex
The cdk2/ATP complex was studied by molecular dynamics method.
CF - Fyzikální chemie a teoretická chemie
- 2002 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Study of structure, dynamics and local elasticity of 16S rRNA Helix 44 using molecular dynamics methods.
Structural and dynamical properties of ribosomal helix44 studied using MD.
BO - Biofyzika
- 2007 •
- D
Rok uplatnění
D - Stať ve sborníku
Non-adiabatic molecular dynamic simulations of opening reaction of molecular junctions
We report non-adiabatic molecular dynamic simulations of the ring opening reaction of diarylethene (DAE) derivative molecules, both free standing and embedded between gold electrodes. Simulations are performed by the surface hopping...
BM - Fyzika pevných látek a magnetismus
- 2016 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Modelling of nanoindentation using molecular dynamic
A new three-dimensional model of nanoindentation (penetration of diamond nanoindenter into a copper sample) using molecular dynamic method....
BE - Teoretická fyzika
- 2000 •
- D
Rok uplatnění
D - Stať ve sborníku
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