Results 11 to 20 of about 170,778 (310)
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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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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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 ...
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Carbon Trends, 2021 The use of machine learning to accelerate computer simulations is on the rise. In atomistic simulations, the use of machine learning interatomic potentials (ML-IAPs) can significantly reduce computational costs while maintaining accuracy close to that of
Daniel Hedman +5 more
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NUCLEAR STRUCTURE – “AB INITIO” [PDF]
A New Era of Nuclear Structure Physics, 2004 An ab-initio description of atomic nuclei that solves the nuclear many-body problem for realistic nuclear forces is expected to possess a high degree of predictive power. In this contribution we treat the main obstacle, namely the short-ranged repulsive and tensor correlations induced by the realistic nucleon-nucleon interaction, by means of a unitary ...
Feldmeier, Hans +2 more
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Ab initio Vibration-Rotation Spectroscopy
CHIMIA, 2004 This review surveys recent theoretical work from our group in the area of vibration-rotation spectroscopy. It addresses the computation of anharmonic force fields and spectroscopic constants in the context of rovibrational perturbation theory as
Walter Thiel
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