Molecular Modeling of Proteins

Molecular Dynamics Simulations.- Transition Path Sampling with Quantum/Classical Mechanics for Reaction Rates.- Current Status of Protein Force Fields for Molecular Dynamics Simulations.- Lipid Membranes for Membrane Proteins.- Molecular Dynamics Simulations of Membrane Proteins.- Membrane-Associated Proteins and Peptides.- Coarse-Grained Force Fields for Molecular Simulations.- Tackling Sampling Challenges in Biomolecular Simulations.- Calculation of Binding Free Energies.- The Use of Experimental Structures to Model Protein Dynamics.- Computing Ensembles of Transitions with Molecular Dynamics Simulations.- Accelerated Molecular Dynamics and Protein Conformational Change: A Theoretical and Practical Guide Using a Membrane Embedded Model Neurotransmitter Transporter.- Simulations and Experiments in Protein Folding.- Comparative Modeling of Proteins.- De Novo Membrane Protein Structure Prediction.- NMR-Based Modeling and Refinement of Protein 3D Structures.- Methods for Predicting Protein Ligand Binding Sites.- Information-Driven Structural Modelling of Protein-Protein Interactions.- Identifying Putative Drug Targets and Potential Drug Leads: Starting Points for Virtual Screening and Docking.- Molecular Docking to Flexible Targets.