Accurate Prediction of Thermodynamic Functions of H2 and LiH Using Theoretical Calculations
Sign Up to like & getrecommendations! 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.
Sign Up to like & getrecommendations! 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
Sign Up to like & getrecommendations! 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
Sign Up to like & getrecommendations! 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.
Sign Up to like & getrecommendations! 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
Accurate Prediction of Vertical Emission from Excited-State Tuning of Range-Separated Density Functional Theory
Sign Up to like & getrecommendations! 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
Impact of Kinetic Uncertainties on Accurate Prediction of NO Concentrations in Premixed Alkane-Air Flames
Sign Up to like & getrecommendations! 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
Sign Up to like & getrecommendations! 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
Interpretable and accurate prediction models for metagenomics data
Sign Up to like & getrecommendations! Published in 2020 at "GigaScience"
DOI: 10.1093/gigascience/giaa010
Abstract: Abstract Background Microbiome biomarker discovery for patient diagnosis, prognosis, and risk evaluation is attracting broad interest. Selected groups of microbial features provide signatures that characterize host disease states such as cancer or cardio-metabolic diseases. Yet,… read more here.
Keywords: prediction models; metagenomics data; models metagenomics; interpretable accurate ... See more keywords
A PREVENTIVE TOOL FOR PREDICTING BLOODSTREAM INFECTIONS IN CHILDREN WITH BURNS
Sign Up to like & getrecommendations! Published in 2023 at "Shock"
DOI: 10.1097/shk.0000000000002075
Abstract: ABSTRACT Introduction: Despite significant advances in pediatric burn care, bloodstream infections (BSIs) remain a compelling challenge during recovery. A personalized medicine approach for accurate prediction of BSIs before they occur would contribute to prevention efforts… read more here.
Keywords: panel; bloodstream infections; multibiomarker panel; accurate prediction ... See more keywords
Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions.
Sign Up to like & getrecommendations! Published in 2022 at "Physical review letters"
DOI: 10.1103/physrevlett.130.166301
Abstract: Despite considerable efforts, accurate computations of electron-phonon and carrier transport properties of low-dimensional materials from first principles have remained elusive. By building on recent advances in the description of long-range electrostatics, we develop a general… read more here.
Keywords: two dimensional; accurate prediction; hall mobilities; dimensional materials ... See more keywords