Molecular dynamics simulation with improved polarized protein-specific charge

• Main Author: Wei, Caiyi
• Other Authors: Zhang Dawei
• Format: Theses and Dissertations
• Language: English
• Published: 2013
• Subjects: DRNTU::Science::Chemistry::Physical chemistry::Quantum chemistry; DRNTU::Science::Biological sciences::Biochemistry; DRNTU::Science::Chemistry::Physical chemistry::Molecular structure and bonding; DRNTU::Science::Chemistry::Analytical chemistry::Proteins
• Online Access: https://hdl.handle.net/10356/53521
• Institution: Nanyang Technological University

Development of force fields is important for investigating various biological processes by using molecular dynamics simulations. The majority of the force fields treat the electronic polarizability implicitly, which limit the accuracy of molecular models for some biological systems. One newly develo...