## Abstract **Summary:** Molecular dynamics simulation studies of the translocation of charged homopolymers of length, __N__, driven by an electric potential gradient through a channel have been performed. We find that the translocation time, __Ο__, displays an inverse power dependence on the tempe
Molecular dynamics simulation of drug uptake by polymer
β Scribed by M. Subashini; Padma V. Devarajan; Ganeshchandra S. Sonavane; Mukesh Doble
- Book ID
- 106240363
- Publisher
- Springer-Verlag
- Year
- 2010
- Tongue
- English
- Weight
- 271 KB
- Volume
- 17
- Category
- Article
- ISSN
- 1610-2940
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## Abstract The chain rigidity of poly(__p__βhydroxybenzoate) was estimated through the theoretical evaluation of its persistence length (__L__~p~). A nonβBrownian molecular dynamics (MD) simulation of an isolated chain with 20 monomeric units was performed. The sampled conformational population wa
This article describes the collisional dynamics (CD) method adapted for molecules with geometrical constraints within a description using Cartesian coordinates for the atoms. In the CD method, stochastic collisions with virtual particles are included in usual molecular dynamics simulations to couple