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Application of Computational Methods to the Design of Fatty Acid Amide Hydrolase (FAAH) Inhibitors Based on a Carbamic Template Structure
II. Ligand-Based Drug Design
III. Structure-Based Drug Design
IV. Recent Advances
Recent theoretical and computational advances for modeling protein–ligand binding affinities
II. Theory of Noncovalent Binding
III. Computational Methods
Hybrid Schemes Based on Quantum Mechanics/Molecular Mechanics Simulations
I. Introduction: State of Art
II. Potential of Mean Force/Free-Energy Calculations
IV. Conclusions and Outlook
Exploring Membrane and Protein Dynamics with Dissipative Particle Dynamics
II. Setting Up DPD Simulations
III. Investigating Structure and Dynamics of Membranes with DPD
Coarse-grained Representation of Protein Flexibility. Foundations, Successes, and Shortcomings
II. Coarse-Grained Potentials
III. Sampling Techniques
Recent Advances in the Molecular Modeling of Estrogen Receptor-Mediated Toxicity
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
Multiscale computational methods for mapping conformational ensembles of G-protein-coupled receptors
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
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
Published continuously since 1944, the Advances in Protein Chemistry and Structural Biology serial has been a continuous, essential resource for protein chemists. Covering reviews of methodology and research in all aspects of protein chemistry, including purification/expression, proteomics, modeling and structural determination and design, each volume brings forth new information about protocols and analysis of proteins while presenting the most recent findings from leading experts in a broad range of protein-related topics. This volume features articles on Computational Chemistry methods in Structural Biology.
- Essential resource for protein chemists
- This volume features articles on Computational Chemistry methods in Structural Biology
Biochemists, biophysicists, cell biologists, protein chemists, structural geneticists, and structural biologists
- No. of pages:
- © Academic Press 2011
- 23rd September 2011
- Academic Press
- Hardcover ISBN:
- eBook ISBN:
Dr. Christo Z. Christov teaches at Northumbria University, Ellison Building, Newcastle-upon-Tyne, UK
Department of Chemistry, Michigan Technological University, Houghton, MI, USA
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