منابع مشابه
Fragment Molecular Orbital Method: Application to Protein-Ligand Binding
Fragment molecular orbital (FMO) method provides a novel tool for ab initio calculations of large biomolecules. This method overcomes the size limitation difficulties in conventional molecular orbital methods and has several advantages compared to classical force field approaches. While there are many features in this method, we here focus on explaining the issues related to protein-ligand bind...
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Performing accurate calculations on large molecular systems is desirable for closed- and open-shell systems. In this work, the fragment molecular orbital method is extended to open-shell systems and implemented in the GAMESS (General Atomic and Molecular Electronic Structure System) program package. The accuracy of the method is tested, and the ability to reproduce reaction enthalpies is demons...
متن کاملFully analytic energy gradient in the fragment molecular orbital method.
The Z-vector equations are derived and implemented for solving the response term due to the external electrostatic potentials, and the corresponding contribution is added to the energy gradients in the framework of the fragment molecular orbital (FMO) method. To practically solve the equations for large molecules like proteins, the equations are decoupled by taking advantage of the local nature...
متن کاملA Structural Bridge between Alternant and Non-alternant Hydrocarbons
A simple set of trimethylene-substituted even, fully-π-bonded, non-alternant monocycles is shown to have several key features in common with acyclic, even alternant polyenes at the Hückel level. These non-alternant molecules provide a bridge between alternant and non-alternant hydrocarbons. This topic might serve as a useful addition to Hückel theory courses targeted at senior undergraduate stu...
متن کاملDiffractive molecular orbital tomography
High harmonic generation in the interaction of femtosecond lasers with atoms and molecules opens the path to molecular orbital tomography and to probe the electronic dynamics with attosecondÅngström resolutions. Molecular orbital tomography requires both the amplitude and phase of the high harmonics. Yet the measurement of phases requires sophisticated techniques and represents formidable chall...
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ژورنال
عنوان ژورنال: Nature
سال: 1964
ISSN: 0028-0836,1476-4687
DOI: 10.1038/2021203a0