Annual Reports in Computational Chemistry

ISBN-13: 9780444633781 / Angielski / Miękka / 2014 / 208 str.

Wheeler, Ralph A.

Opis

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.

• Quantum chemistry
• Molecular mechanics
• Force fields
• Chemical education and applications in academic and industrial settings

Spis treści

 

          Section A-Quantum Chemistry

1. Quantum Chemistry Methods with Multiwavelet Bases on Massive Parallel Computers

Alvaro Vazquez-Mayagoitia, W. Scott Thornton, Jeff R. Hammond and Robert J. Harrison

2. On the Transferability of Three Water Models Developed by Adaptive Force Matching

Hongyi Hu, Zhonghua Ma and Feng Wang

Section B-Biological Applications

3. Seeing the Forest in Lieu of the Trees: Continuum Simulations of Cell Membranes at Large Length Scales

Kayla Sapp, Roie Shlomovitz and Lutz Maibaum

4. 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

5. Monte Carlo Simulation of Electrolyte Solutions in Biology: In and Out of Equilibrium

Dezso Boda

Section C-Chemical Education

6. 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