A New AB Initio Repeats Finding Algorithm for Reference Genome [PDF]
Journal of Interdisciplinary Sciences, 2017 It has become clear that repetitive sequences have played multiple roles in eukaryotic genome evolution. However, identification of repetitive elements can be difficult in the ab initio manner from reference sequence.
Shuaibin Lian +3 more
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Scientific Reports, 2023 One of the fundamental quantities in dynamics of the liquid state, the adiabatic speed of sound $$c_s$$ c s , is extremely difficult to predict from computer simulations, especially in ab initio simulations.
Taras Bryk +2 more
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Evaluating high-throughput ab initio gene finders to discover proteins encoded in eukaryotic pathogen genomes missed by laboratory techniques. [PDF]
PLoS ONE, 2012 Next generation sequencing technology is advancing genome sequencing at an unprecedented level. By unravelling the code within a pathogen's genome, every possible protein (prior to post-translational modifications) can theoretically be discovered ...
Stephen J Goodswen +2 more
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Use of the group theory for classification of electronic states of acetylene [PDF]
Journal of the Serbian Chemical Society, 2003 The electronic states of the acetylene molecule are classified employing the group theory combined with the use of the Walsh diagrams and some elementary quantum chemical considerations.
MILJENKO PERIC, STANKA JEROSIMIC
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Ab initio melting curve of the fcc phase of aluminum [PDF]
, 2002 The melting curve of the face-centered cubic (fcc) phase of aluminum has been determined from 0 to similar to150 GPa using first-principles calculations of the free energies of both the solid and liquid.
Alfe D, Vocadlo, L, Alfe, D, Vocadlo L
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A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein
Frontiers in Chemistry, 2018 A force balanced generalized molecular fractionation with conjugate caps (FB-GMFCC) method is proposed for ab initio molecular dynamic simulation of proteins.
Mingyuan Xu +6 more
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Density functional theory calculations using the finite element method; pp. 155–178 [PDF]
Proceedings of the Estonian Academy of Sciences, 2008 We propose a method to solve KohnâSham equations and to calculate electronic states, total energy, and material properties of non-crystalline, non-periodic structures with l-dependent fully non-local real-space ab initio pseudopotentials using finite ...
Ondřej Čertík +2 more
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Reduced dimensionality spin-orbit dynamics of CH3 + HCl reversible arrow CH4 Cl on ab initio surfaces [PDF]
, 2011 A reduced dimensionality quantum scattering method is extended to the study of spin-orbit nonadiabatic transitions in the CH3 + HCl reversible arrow CH4 + Cl(P-2(J)) reaction.
Simon T. Banks +9 more
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Thermodynamic stability of Fe/O solid solution at inner-core conditions [PDF]
, 2000 We present a new technique which allows the fully ab initio calculation of the chemical potential of a substitutional impurity in a high-temperature crystal, including harmonic and anharmonic lattice vibrations.
Price, GD +5 more
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Ab initio no core full configuration approach for light nuclei [PDF]
, 2014 Comprehensive understanding of the structure and reactions of light nuclei poses theoretical and computational challenges. Still, a number of ab initio approaches have been developed to calculate the properties of atomic nuclei using fundamental ...
Vary, James P. +19 more
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