Biomolecular Modelling and Simulations

Published continuously since 1944, the Advances in Protein Chemistry and Structural Biology series is the essential resource for protein chemists. Each volume brings forth new information about protocols and analysis of proteins. Each thematically organized volume is guest edited by leading experts in a broad range of protein-related topics.

Describes advances in biomolecular modelling and simulationsChapters are written by authorities in their fieldTargeted to a wide audience of researchers, specialists, and studentsThe information provided in the volume is well supported by a number of high quality illustrations, figures, and tables

1. The Interplay Between Molecular Modeling and Chemoinformatics to Characterize Protein-Ligand and Protein-Protein Interactions Landscapes for Drug Discovery

José L. Medina-Franco, Oscar Méndez-Lucio and Karina Martinez-Mayorga

2. Computational Study of Putative Residues Involved in DNA Synthesis Fidelity Checking in Thermus aquaticus DNA Polymerase I

Angela A. Elias and G. Andrés Cisneros

3. New Strategies for Integrative Dynamic Modeling of Macromolecular Assembly

Enrico Spiga, Matteo Thomas Degiacomi and Matteo Dal Peraro

4. Stability of Amyloid Oligomers

Workalemahu M. Berhanu and Ulrich H. E. Hansmann

5. Recent Advances in Transferable Coarse-Grained Modeling of Proteins

Parimal Kar and Michael Feig

6. Studying Allosteric Regulation in Metal Sensor Proteins Using Computational Methods

Dhruva K. Chakravorty, and Kenneth M. Merz

7. Insights in the Mechanism of Action and Inhibition of N-Acylethanolamine Acid Amidase (NAAA) by means of Computational Methods

Alessio Lodola, Silvia Rivara and Marco Mor

8. CHARMM-GUI PDB Manipulator for Advanced Modeling and Simulations of Proteins Containing Nonstandard Residues

Sunhwan Jo, Xi Cheng, Shahidul M. Islam, Lei Huang, Huan Rui, Allen Zhu, Hui Sun Lee, Yifei Qi, Wei Han, Kenno Vanommeslaeghe, Alexander D. MacKerell, Benoît Roux and Wonpil Im

9. High-Resolution Modeling of Protein Structures Based on Flexible Fitting of Low-Resolution Structural Data Wenjun Zheng and Mustafa Tekpinar