New PDF release: The Fragment Molecular Orbital Method: Practical

By Dmitri Fedorov,Kazuo Kitaura

Answering the necessity to facilitate quantum-chemical calculations of structures with hundreds of thousands of atoms, Kazuo Kitaura and his coworkers built the Fragment Molecular Orbital (FMO) process in 1999. this present day, the FMO process may be utilized to the examine of complete proteins and protein–ligand interactions, and is very powerful in calculating the houses of organic platforms and molecular clusters.

Providing a distinct and available technique, The Fragment Molecular Orbital procedure: sensible functions to massive Molecular structures is for these researchers wanting to receive precious details from digital constitution calculations of huge platforms, and should you desire to be aware of what might be elucidated with the calculations at the present and within the close to destiny. The textual content emphasizes the sensible points, with as little mathematical aspect as attainable and in language that's effortless to understand.

The loose modeling software program Facio, within which FMO-related features are applied, is supplied at the accompanying CD-ROM, which additionally offers enter dossier samples, utilization tricks, annotated output from standard calculations, easy-to-follow educational fabric, and AppliGuide videos that exhibit the series of mouse operations for info processing.

The ebook encourages readers to accomplish their very own calculations — describing the beneficial properties of the freely to be had FMO courses (GAMESS and ABINIT-MP) and reviewing many profitable purposes of the FMO technique to functional difficulties. full of functional recommendation from the inventors of the tactic and from world-renowned members, this reference presents basic scientists with the basis required to exploit FMO computational tools in quite a lot of biomolecular functions, together with drug layout, protein–ligand binding, enzyme reactivity, and light-driven processes.

Developers drawn to extending FMO services or in advancing their very own tools will locate enough info and mathematical element to inspire process development.

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The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems by Dmitri Fedorov,Kazuo Kitaura

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