Title | Molecular Modeling of Proteins [electronic resource] / edited by Andreas Kukol |
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Imprint | Totowa, NJ : Humana Press, 2008 |
Connect to | http://dx.doi.org/10.1007/978-1-59745-177-2 |
Descript | XII, 390 p. online resource |
Methodology -- Molecular Dynamics Simulations -- Monte Carlo Simulations -- Hybrid Quantum and Classical Methods for Computing Kinetic Isotope Effects of Chemical Reactions in Solutions and in Enzymes -- Comparison of Protein Force Fields for Molecular Dynamics Simulations -- Normal Modes and Essential Dynamics -- Free Energy Calculations -- Calculation of Absolute Protein–Ligand Binding Constants with the Molecular Dynamics Free Energy Perturbation Method -- Free Energy Calculations Applied to Membrane Proteins -- Molecular Modeling of Membrane Proteins -- Molecular Dynamics Simulations of Membrane Proteins -- Membrane-Associated Proteins and Peptides -- Implicit Membrane Models for Membrane Protein Simulation -- Protein Structure Determination -- Comparative Modeling of Proteins -- Transmembrane Protein Models Based on High-Throughput Molecular Dynamics Simulations with Experimental Constraints -- Nuclear Magnetic Resonance-Based Modeling and Refinement of Protein Three-Dimensional Structures and Their Complexes -- Conformational Change -- Conformational Changes in Protein Function -- Protein Folding and Unfolding by All-Atom Molecular Dynamics Simulations -- Modeling of Protein Misfolding in Disease -- Applications to Drug Design -- Identifying Putative Drug Targets and Potential Drug Leads -- Receptor Flexibility for Large-Scale In Silico Ligand Screens -- Molecular Docking