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   Articles with "accurate prediction" as a keyword



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Accurate Prediction of Thermodynamic Functions of H2 and LiH Using Theoretical Calculations

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recommendations! Published in 2020 at "International Journal of Thermophysics"

DOI: 10.1007/s10765-020-2615-0

Abstract: Thermodynamic functions of two diatomic molecules gas, H2 and LiH, from theoretical point of view were predicted. The Schrodinger equation was analytically solved with the generalized Morse potential using Nikiforov–Uvarov method. The energy eigenvalues were… read more here.

Keywords: thermodynamic functions; mass; functions lih; prediction thermodynamic ... See more keywords

Accurate Prediction of Amide Exchange in the Fast Limit Reveals Thrombin Allostery.

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recommendations! Published in 2019 at "Biophysical journal"

DOI: 10.1016/j.bpj.2018.11.023

Abstract: Amide hydrogen/deuterium exchange mass spectrometry (HDXMS) of proteins has become extremely popular for identifying ligand-binding sites, protein-protein interactions, intrinsic disorder, and allosteric changes upon protein modification. Such phenomena are revealed when amide exchange is measured… read more here.

Keywords: prediction amide; amide exchange; exchange; fast limit ... See more keywords

An accurate prediction of oxidation potential for a series of phenylthiophene derivatives

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recommendations! Published in 2021 at "Computational and Theoretical Chemistry"

DOI: 10.1016/j.comptc.2021.113173

Abstract: Abstract The high-level composite G4 method is used to calculate the gas phase standard molar enthalpies of formation (ΔHf,298) for a series of 3-(para-X-phenyl)thiophenes (PTs), in which X is referred to as the -CH3, -OCH3,… read more here.

Keywords: eox values; accurate prediction; oxidation potential; prediction oxidation ... See more keywords

Accurate Prediction of Enzyme Thermostabilization with Rosetta Using AlphaFold Ensembles

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recommendations! Published in 2023 at "Journal of Chemical Information and Modeling"

DOI: 10.1021/acs.jcim.2c01083

Abstract: Thermostability enhancement is a fundamental aspect of protein engineering as a biocatalyst’s half-life is key for its industrial and biotechnological application, particularly at high temperatures and under harsh conditions. Thermostability changes upon mutation originate from… read more here.

Keywords: accurate prediction; rosetta; using alphafold; prediction ... See more keywords

Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations.

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recommendations! Published in 2022 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.2c00954

Abstract: Accurate prediction of the pKa's of protein residues is crucial to many applications in biological simulation and drug discovery. Here, we present the use of free energy perturbation (FEP) calculations for the prediction of single-protein… read more here.

Keywords: energy perturbation; accurate prediction; free energy; pka values ... See more keywords
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NCPepFold: Accurate Prediction of Noncanonical Cyclic Peptide Structures via Cyclization Optimization with Multigranular Representation.

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recommendations! Published in 2025 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.5c00139

Abstract: Artificial intelligence-based peptide structure prediction methods have revolutionized biomolecular science. However, restricting predictions to peptides composed solely of 20 natural amino acids significantly limits their practical application; as such, peptides often demonstrate poor stability under… read more here.

Keywords: ncpepfold accurate; accurate prediction; amino acids; prediction ... See more keywords
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Accurate Prediction of Vertical Emission from Excited-State Tuning of Range-Separated Density Functional Theory

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recommendations! Published in 2020 at "Journal of Physical Chemistry C"

DOI: 10.1021/acs.jpcc.0c04885

Abstract: We report for the first time an excited-state (EX) tuning approach to accurately predict vertical emissions (VEs) based on the study of 36 medium and large organic molecules (∼66 heavy atoms) used ... read more here.

Keywords: excited state; state tuning; vertical emission; prediction vertical ... See more keywords

Accurate Prediction of Mechanical Property of Organic Crystals Using Molecular Dynamics-Based Nanoindentation Simulations

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recommendations! Published in 2025 at "Journal of the American Chemical Society"

DOI: 10.1021/jacs.5c09944

Abstract: Developing reliable methods to predict the mechanical response of organic crystals is essential due to their growing recognition as soft, compliant, lightweight, and ultrafast smart dynamic materials that have applications ranging from pharmaceuticals to biomaterials.… read more here.

Keywords: organic crystals; nanoindentation simulations; accurate prediction; nanoindentation ... See more keywords
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Impact of Kinetic Uncertainties on Accurate Prediction of NO Concentrations in Premixed Alkane-Air Flames

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recommendations! Published in 2019 at "Combustion Science and Technology"

DOI: 10.1080/00102202.2019.1604515

Abstract: ABSTRACT Accurate thermochemical mechanisms that can predict the formation of nitrogen oxides (NO ) are important design tools for low-emissions engines. The lack of accurate direct measurements of reaction rates and the associated measurement scatter… read more here.

Keywords: uncertainties accurate; uncertainty; impact kinetic; prediction concentrations ... See more keywords

Accurate prediction method for the microstructure of amorphous alloys without non-metallic elements

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recommendations! Published in 2021 at "Chinese Physics B"

DOI: 10.1088/1674-1056/abfd9d

Abstract: A new structural parameter of amorphous alloys called atomic bond proportion was proposed, and a topological algorithm for the structural parameter was proven feasible in a previous work. In the present study, a correction factor,… read more here.

Keywords: prediction method; amorphous alloys; correction factor; microstructure amorphous ... See more keywords

Accurate prediction of essential proteins using ensemble machine learning

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recommendations! Published in 2024 at "Chinese Physics B"

DOI: 10.1088/1674-1056/ad8db2

Abstract: Essential proteins are crucial for biological processes and can be identified through both experimental and computational methods. While experimental approaches are highly accurate, they often demand extensive time and resources. To address these challenges, we… read more here.

Keywords: accurate prediction; machine learning; proteins using; essential proteins ... See more keywords