Challenges in Computational Biochemistry: Solvation and Ligand Binding

Challenges in Computational Biochemistry: Solvation and Ligand Binding

Accurate calculations of free energies for molecular association and solvation are important for the understanding of biochemical processes, and are useful in many pharmaceutical applications. In this thesis, molecular dynamics (MD) simulations are used to calculate thermodynamic properties for solv...

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Bibliographic Details
Main Author: Carlsson, Jens
Format: Doctoral Thesis
Language:English
Published: Uppsala universitet, Institutionen för cell- och molekylärbiologi 2008
Subjects:
Molecular biology
computer simulations
molecular dynamics
solvation free energy
Generalized-Born
Poisson-Boltzmann
ligand binding
binding free energy
linear interaction energy
binding entropy
hydration entropy
Molekylärbiologi
Online Access:http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8738
http://nbn-resolving.de/urn:isbn:978-91-554-7200-9

Internet

http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8738
http://nbn-resolving.de/urn:isbn:978-91-554-7200-9

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