Coarse-grained molecular dynamics and continuum models for the transport of protein molecules

• Tác giả: Marco Bacci
• Ngôn ngữ: eng
• ISBN-13: 978-8866556930
• ISBN-13: 978-8866556947
• ISBN-13: 978-8892734173
• Ký hiệu phân loại: 572.633 Molecular structure
• Thông tin xuất bản: Florence : Firenze University Press, 2014
• Mô tả vật lý: 1 electronic resource (134 p.)
• Bộ sưu tập: Tài liệu truy cập mở
• ID: 241350
• Chủ đề: 1. Biochemistry; 2. Organic chemistry

Tóm tắt

The present work makes use of coarse-grained molecular dynamics simulations and continuum models to investigate the behavior of biomolecules in experiments such as mechanical pulling and driven transport across nanopores. The approach reproduces the wide phenomenology of experiments and allows one to maintain the main features of the transport by modeling the process as a 1D dynamics in a suited potential of the mean force. The standard 1D continuum view is enriched by proposing a model for the description of the shape of isolated molecules based on a tensorial representation and Cauchy-Born rule. Results indicate limitations for unconstrained dynamics and appropriateness for driven ones.