A Guide to Biomolecular Simulations

• Κύριοι συγγραφείς: Becker, Oren M. (Συγγραφέας), Karplus, Martin (Συγγραφέας)
• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Dordrecht : Springer Netherlands, 2006.
• Σειρά: Focus on Structural Biology, 4
• Θέματα: Chemistry.; Chemoinformatics.; Chemistry, Physical and theoretical.; Bioinformatics.; Computational biology.; Biophysics.; Biological physics.; Computer Applications in Chemistry.; Computer Appl. in Life Sciences.; Biophysics and Biological Physics.; Theoretical and Computational Chemistry.

Molecular dynamics simulations have become instrumental in replacing our view of proteins as relatively rigid structures with the realization that they were dynamic systems, whose internal motions play a functional role. Over the years, such simulations have become a central part of biophysics. Appl...

Πίνακας περιεχομένων:

• Introduction: Note to the Student
• Introduction: Note to the Instructor
• Introduction: UNIX
• Introduction: CHARMM Primer
• Introduction: CHARMM Template Files
• Molecular Visualization
• Energy and Minimization
• Minimization and Analysis
• Conformational Analysis
• Basic Molecular Dynamics in Vacuum and in Solution
• Molecular Dynamics and Analysis
• Ligand Dynamics in Myoglobin
• Normal Mode Analysis
• Free Energy Calculations
• Minimum Energy Paths and Transition States
• Multiple Copy Simultaneous Search
• Hemoglobin Cooperativity: the T-R Transition.