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Full Description
Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.
Contents
Section A—Quantum Chemistry
Quantum Chemistry Methods with Multiwavelet Bases on Massive Parallel Computers
Alvaro Vazquez-Mayagoitia, W. Scott Thornton, Jeff R. Hammond and Robert J. Harrison
On the Transferability of Three Water Models Developed by Adaptive Force Matching
Hongyi Hu, Zhonghua Ma and Feng Wang
Section B—Biological Applications
Seeing the Forest in Lieu of the Trees: Continuum Simulations of Cell Membranes at Large Length Scales
Kayla Sapp, Roie Shlomovitz and Lutz Maibaum
A Microscopic View of the Mechanisms of Active Transport Across the Cellular Membrane
Giray Enkavi, Jing Li, Pochao Wen, Sundarapandian Thangapandian, Mahmoud Moradi, Tao Jiang, Wei Han and Emad Tajkhorshid
Monte Carlo Simulation of Electrolyte Solutions in Biology: In and Out of Equilibrium
Dezső Boda
Section C—Chemical Education
The Development and Implementation of a Bio-Molecular Docking Exercise for the General Chemistry Laboratory
Clare E. O'Grady, Peter Talpey, Timothy E. Elgren and Adam W. Van Wynsberghe
