Annual Reports in Computational Chemistry

Section A1. Advancements in Molecular Dynamics Simulations of Biomolecules on Graphical Processing UnitsDong Xu, Mark J. Williamson, Ross C. Walker2. Quantum Chemistry on Graphics Processing UnitsAndreas W. Gotz, Thorsten Wole, Ross C. Walker3. Computing Free-Energy Profiles using Multidimensional Potentials of Mean Force and Polynomial Quadrature MethodsJonah Z. Vilseck and Orlando Acevedo4. QM/MM Alchemical Free Energy Simulations: Challenges and Recent DevelopmentsWei Yang, Qiang Cui, Donghong Min, and Hongzhi Li Section B5. Deciphering Structural Fingerprints for Metalloproteins with Quantum Chemical CalculationsYan Ling and Yong Zhang6. Ab initio Electron Propagator Methods:Applications to Fullerenes and Nucleic Acid FragmentsViatcheslav G. Zakrzewski, Olga Dolgounitcheva, Alexander V. Zakjevskii and J. V. Ortiz Section C7. Using Density Functional Theory methods for modeling induction and dispersion interactions in ligand-protein complexesHunter Utkov, Maura Livengood, and Mauricio Cafiero8. Theoretical Calculations of Acid Dissociation Constants: A Review ArticleKristin S. Alongi and George C. Shields9. Antibiotics Targeting the Ribosome: Structure Based Design and the Nobel PrizeEdward C. Sherer Section D10. Insights into the role of conformational transitions and metal ion binding in RNA catalysis from molecular simulationsTai-Sung Lee, George M. Giambasu, Darrin M. York11. Atomistic Modeling of Solid Oxide Fuel CellsC. Heath Turner, Xian Wang, Kah Chun Lau, Wei An, and Brett I. Dunlap Section E12. Modelling signalling processes across cellular membranes using a mesoscopic approachGeorge Khelashvili and Daniel Harries13. Folding of conjugated proteinsDalit Shental-Bechor, Oshrit Arviv, Tzachi Hagai, and Yaakov Levy Section F14. Mean-force scoring functions for protein-ligand bindingSheng-You Huang and Xiaoqin Zou