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Theoretical and Computational Biophysics
This note covers the following topics: Protein Structure and Dynamics, Statistical Mechanics of Proteins, Steered Molecular Dynamics of Proteins, Simulating Membrane Channels, Quantum Chemistry of Proteins, Parameters for Classical Force Fields, Bioinformatics of Proteins, Simulation of Lipids and Modeling Large Systems.
Author(s): University Of Illinois At Urbana-champaign
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Advanced Computational Chemistry Lecture notes
Authored by Ryan J. Yoder, The Ohio State University; this is a PDF which explores applications of computational chemistry to challenging problems including chemical warfare and renewable energy. It outlines novel strategies which quinone methide precursors function as therapies and molecular baskets as bioscavengers of nerve agents. In addition, the book explores how to design iridium-based catalysts for the dehydrogenation of fatty acids and gives an overview of how computational chemistry intersects with more down-to-earth applications concerning health and environmental sustainability. To this end, it outlines the directions for future research; hence, it is a must-read for those interested in applied chemistry.
Author(s): Pekka Manninen
NA Pages
Computation, Simulation, and Theory in Chemistry
It's a free online resource from the University of Utah, that covers all the fundamental and advanced topics in computational chemistry-from Schrödinger equation to time-dependent methods in spectroscopy. The material discusses molecular dynamics and quantum-based theories applicable to condensed matter, giving insight to the ways of behaviors of stressed out metals, so it covers all aspects: the students will come to a genuine understanding of modern electronic structure methods. By combining the theory with practical applications, this helps aspiring chemists shape their knowledge and skills.
Author(s): University of Utah
NA Pages