
Computational Chemistry Methods in Structural Biology
Description
Key Features
- Essential resource for protein chemists
- This volume features articles on Computational Chemistry methods in Structural Biology
Readership
Table of Contents
Application of Computational Methods to the Design of Fatty Acid Amide Hydrolase (FAAH) Inhibitors Based on a Carbamic Template Structure
I. Introduction
II. Ligand-Based Drug Design
III. Structure-Based Drug Design
IV. Recent Advances
Recent theoretical and computational advances for modeling protein–ligand binding affinities
I. Introduction
II. Theory of Noncovalent Binding
III. Computational Methods
IV. Conclusions
Acknowledgment
Hybrid Schemes Based on Quantum Mechanics/Molecular Mechanics Simulations
I. Introduction: State of Art
II. Potential of Mean Force/Free-Energy Calculations
III. Applications
IV. Conclusions and Outlook
Acknowledgments
Exploring Membrane and Protein Dynamics with Dissipative Particle Dynamics
I. Introduction
II. Setting Up DPD Simulations
III. Investigating Structure and Dynamics of Membranes with DPD
Coarse-grained Representation of Protein Flexibility. Foundations, Successes, and Shortcomings
I. Introduction
II. Coarse-Grained Potentials
III. Sampling Techniques
IV. Conclusions
Recent Advances in the Molecular Modeling of Estrogen Receptor-Mediated Toxicity
I. Introduction
II. Structural Studies of the Estrogen Receptor and Its Ligands
III. Molecular Modeling Approaches to Investigate Estrogen Receptor-Mediated Toxicological Effects
IV. Molecular Modeling of Estrogen Receptor-Mediated Toxicological Effects: Case Studies
V. Conclusions
Acknowledgments
Multiscale computational methods for mapping conformational ensembles of G-protein-coupled receptors
Abbreviations
I. Introduction
II. Conformational Flexibility in GPCRs
III. Computational Approaches for Studying Conformational Ensembles of GPCRs
IV. Activation Mechanism of GPCRs
V. Concluding Remarks
Advances in Implicit Models of Water Solvent to Compute Conformational Free Energy and Molecular Dynamics of Proteins at Constant pH
I. Introduction
II. Formulation of General Implicit Solvent Model for Calculating Conformational Free Energy
III. Continuum Solvent Models
IV. Protein Ionization
V. Examples of Simulations with Implicit Solvent Models
Acknowledgments
Product details
- No. of pages: 360
- Language: English
- Copyright: © Academic Press 2011
- Published: September 13, 2011
- Imprint: Academic Press
- eBook ISBN: 9780123864864
- Hardcover ISBN: 9780123864857
About the Serial Volume Editor
Christo Christov
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