Computational chemistry methods in structural biology

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Page iv

Chapter 1 - Application of Computational Methods to the Design of Fatty Acid Amide Hydrolase (FAAH) Inhibitors Based on a Carbamic Template Structure
Pages 1-26
Alessio Lodola, Silvia Rivara, Marco Mor

Recent theoretical and computational advances for modeling protein–ligand binding affinities
Pages 27-80
Emilio Gallicchio, Ronald M. Levy

Chpater 3 - Hybrid Schemes Based on Quantum Mechanics/Molecular Mechanics Simulations: Goals to Success, Problems, and Perspectives
Pages 81-142
Silvia Ferrer, Javier Ruiz-PernГ­a, Sergio MartГ­, Vicent Moliner, IГ±aki TuГ±Гіn, Juan BertrГЎn, Juan AndrГ©s

Chapter 4 - Exploring Membrane and Protein Dynamics with Dissipative Particle Dynamics
Pages 143-182
Gernot Guigas, Diana Morozova, Matthias Weiss

Coarse-grained Representation of Protein Flexibility. Foundations, Successes, and Shortcomings
Pages 183-215
Modesto Orozco, Laura Orellana, Adam Hospital, Athi N. Naganathan, AgustГ­ Emperador, Oliver Carrillo, J.L. GelpГ­

Chapter 6 - Recent Advances in the Molecular Modeling of Estrogen Receptor-Mediated Toxicity
Pages 217-251
Ivanka Tsakovska, Ilza Pajeva, Petko Alov, Andrew Worth

Chapter 7 - Multiscale computational methods for mapping conformational ensembles of G-protein-coupled receptors
Pages 253-280
Nagarajan Vaidehi, Supriyo Bhattacharya

Chapter 8 - Advances in Implicit Models of Water Solvent to Compute Conformational Free Energy and Molecular Dynamics of Proteins at Constant pH
Pages 281-322
Yury N. Vorobjev

Author Index
Pages 323-340

Subject Index
Pages 341-351