A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein
نویسندگان
چکیده
منابع مشابه
Constructing ab initio force fields for molecular dynamics simulations
We explore and discuss several important issues concerning the derivation of many-body force fields from ab initio quantum chemical data. In particular, we seek a general methodology for constructing ab initio force fields that are ‘‘chemically accurate’’ and are computationally efficient for large-scale molecular dynamics simulations. We investigate two approaches for modeling many-body intera...
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A new approach for performing Particle Mesh Ewald in ab initio quantum mechanical/molecular mechanical (QM/MM) simulations with extended atomic orbital basis sets is presented. The new approach, the Ambient-Potential Composite Ewald (CEw) method, does not perform the QM/MM interaction with Mulliken charges nor electrostatically fit charges. Instead the nuclei and electron density interact direc...
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متن کاملAb-Initio Molecular Dynamics
Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. Th...
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ژورنال
عنوان ژورنال: Frontiers in Chemistry
سال: 2018
ISSN: 2296-2646
DOI: 10.3389/fchem.2018.00189