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.
Read Online or Download The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems PDF
Similar molecular physics books
Advances in Quantum Chemistry provides surveys of present subject matters during this swiftly constructing box that has emerged on the move component of the traditionally verified parts of arithmetic, physics, chemistry, and biology. It beneficial properties specified studies written by way of major overseas researchers. This quantity specializes in the theory of heavy ion physics in medication.
Protecting quite a lot of subject matters concerning neutron and x-ray optics, this publication explores the facets of neutron and x-ray optics and their linked heritage and purposes in a way available to either lower-level scholars whereas protecting the aspect essential to complicated scholars and researchers.
This thesis addresses optical binding - a brand new niche in the box of optical micromanipulation. It offers, for the 1st time, a rigorous numerical simulation of a few of the most important effects, besides new experimental findings and in addition actual interpretations of the consequences. In an optical capture debris are attracted with regards to components of excessive optical intensities and depth gradients.
Quantum mechanics can describe the specific constitution and behaviour of topic, from electrons, atoms, and molecules, to the entire universe. it's one of many fields of data that yield amazing precessions, constrained basically through the computational assets to be had. between those equipment is density sensible idea (DFT), which allows one to unravel the equations of quantum mechanics extra successfully than with any similar technique.
- Molecules and Models: The molecular structures of main group element compounds
- Molecular Catalysts for Energy Conversion: 111 (Springer Series in Materials Science)
- Practical Spectroscopy of High-Frequency Discharges (Physics of Atoms and Molecules)
- Symmetries of Integro-Differential Equations: With Applications in Mechanics and Plasma Physics (Lecture Notes in Physics)
- Introduction to Plasma Spectroscopy: 56 (Springer Series on Atomic, Optical, and Plasma Physics)
Extra resources for The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems
The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems by Dmitri Fedorov,Kazuo Kitaura