Get The Fragment Molecular Orbital Method: Practical PDF

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) approach in 1999. this present day, the FMO strategy might be utilized to the learn of complete proteins and protein–ligand interactions, and is intensely potent in calculating the homes of organic structures and molecular clusters.

Providing a distinct and available strategy, The Fragment Molecular Orbital process: functional purposes to massive Molecular platforms is for these researchers wanting to receive precious info from digital constitution calculations of enormous structures, and if you happen to desire to understand what may be elucidated with the calculations at the present and within the close to destiny. The textual content emphasizes the sensible elements, with as little mathematical aspect as attainable and in language that's effortless to understand.

The loose modeling software program Facio, during which FMO-related features are carried out, is equipped at the accompanying CD-ROM, which additionally offers enter dossier samples, utilization tricks, annotated output from average calculations, easy-to-follow instructional fabric, and AppliGuide video clips that convey the series of mouse operations for info processing.

The booklet encourages readers to accomplish their very own calculations — describing the good points of the freely to be had FMO courses (GAMESS and ABINIT-MP) and reviewing many winning purposes of the FMO approach to useful difficulties. choked with functional recommendation from the inventors of the tactic and from world-renowned members, this reference offers normal scientists with the root required to take advantage of FMO computational tools in a variety of biomolecular functions, together with drug layout, protein–ligand binding, enzyme reactivity, and light-driven processes.

Developers drawn to extending FMO features or in advancing their very own equipment will locate enough details and mathematical element to inspire approach 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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