Results 11 to 20 of about 631,655 (244)
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
doaj +2 more sources
Ab initio and density functional theory study of the Monsanto catalytic cycle. [PDF]
, 1997 The results of an effective core potential ab initio and Density Functional Theory (DFT) quantum mechanical study of the rhodium- and iodide- catalysed Monsanto acetic acid cycle are presented.
Griffin, Tim Robert
core +6 more sources
Ab initio simulations of iron-nickel alloys at Earth's core conditions [PDF]
, 2012 We report ab initio density functional theory calculations on iron–nickel (FeNi) alloys at conditions representative of the Earth's inner core. We test different concentrations of Ni, up to ∼39 wt% using ab initio lattice dynamics, and investigate the ...
Côté, Alexander S. +5 more
core +1 more source
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
doaj +3 more sources
Ab Initio Direct Dynamics [PDF]
Accounts of Chemical Research, 2021 The reactivity and dynamics of molecular systems can be explored computationally by classical trajectory calculations. The traditional approach involves fitting a functional form of a potential energy surface (PES) to the energies from a large number of electronic structure calculations and then integrating numerous trajectories on this fitted PES to ...
openaire +2 more sources
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
core +1 more source
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
doaj +1 more source
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
doaj +1 more source