Annual Reports in Computational Chemistry

Section A

1. Advancements in Molecular Dynamics Simulations of Biomolecules on Graphical Processing Units

Dong Xu, Mark J. Williamson, Ross C. Walker

2. Quantum Chemistry on Graphics Processing Units

Andreas W. Gotz, Thorsten Wole, Ross C. Walker

3. Computing Free-Energy Profiles using Multidimensional Potentials of Mean Force and Polynomial Quadrature Methods

Jonah Z. Vilseck and Orlando Acevedo

4. QM/MM Alchemical Free Energy Simulations: Challenges and Recent Developments

Wei Yang, Qiang Cui, Donghong Min, and Hongzhi Li

Section B

5. Deciphering Structural Fingerprints for Metalloproteins with Quantum Chemical Calculations

Yan Ling and Yong Zhang

6. Ab initio Electron Propagator Methods:Applications to Fullerenes and Nucleic Acid Fragments

Viatcheslav G. Zakrzewski, Olga Dolgounitcheva, Alexander V. Zakjevskii and J. V. Ortiz

Section C

7. Using Density Functional Theory methods for modeling induction and dispersion interactions in ligand-protein complexes

Hunter Utkov, Maura Livengood, and Mauricio Cafiero

8. Theoretical Calculations of Acid Dissociation Constants: A Review Article

Kristin S. Alongi and George C. Shields

9. Antibiotics Targeting the Ribosome: Structure Based Design and the Nobel Prize

Edward C. Sherer

Section D

10. Insights into the role of conformational transitions and metal ion binding in RNA catalysis from molecular simulations

Tai-Sung Lee, George M. Giambasu, Darrin M. York

11. Atomistic Modeling of Solid Oxide Fuel Cells

C. Heath Turner, Xian Wang, Kah Chun Lau, Wei An, and Brett I. Dunlap

Section E

1. Modelling signalling processes across cellular membranes using a mesoscopic approach

George Khelashvili and Daniel Harries

2. Folding of conjugated proteins

Dalit Shental-Bechor, Oshrit Arviv, Tzachi Hagai, and Yaakov Levy

Section F

1. Mean-force scoring functions for protein-ligand binding

Sheng-You Huang and Xiaoqin Zou