Nuclear Orbital Energy in Nuclear Orbital plus Molecular Orbital Method and Proton Binding Energy Calculation
نویسندگان
چکیده
منابع مشابه
Fully 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...
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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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ژورنال
عنوان ژورنال: Journal of Computer Chemistry, Japan
سال: 2016
ISSN: 1347-1767,1347-3824
DOI: 10.2477/jccj.2016-0011