Biomolecular Modelling and Simulations

Dr. Tatyana Karabencheva-Christova works at the Department of Applied Sciences, University of Northumbria, UK.

• 1. The Interplay Between Molecular Modeling and Chemoinformatics to Characterize Protein-Ligand and Protein-Protein Interactions Landscapes for Drug DiscoveryJosé L. Medina-Franco, Oscar Méndez-Lucio and Karina Martinez-Mayorga2. Computational Study of Putative Residues Involved in DNA Synthesis Fidelity Checking in Thermus aquaticus DNA Polymerase I Angela A. Elias and G. Andrés Cisneros3. New Strategies for Integrative Dynamic Modeling of Macromolecular AssemblyEnrico Spiga, Matteo Thomas Degiacomi and Matteo Dal Peraro4. Stability of Amyloid OligomersWorkalemahu M. Berhanu and Ulrich H. E. Hansmann5. Recent Advances in Transferable Coarse-Grained Modeling of ProteinsParimal Kar and Michael Feig6. Studying Allosteric Regulation in Metal Sensor Proteins Using Computational MethodsDhruva K. Chakravorty, and Kenneth M. Merz7. Insights in the Mechanism of Action and Inhibition of N-Acylethanolamine Acid Amidase (NAAA) by means of Computational MethodsAlessio Lodola, Silvia Rivara and Marco Mor8. CHARMM-GUI PDB Manipulator for Advanced Modeling and Simulations of Proteins Containing Nonstandard ResiduesSunhwan 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 Im9. High-Resolution Modeling of Protein Structures Based on Flexible Fitting of Low-Resolution Structural DataWenjun Zheng and Mustafa Tekpinar