Accurate prediction of relative binding affinities of a series of HIV‐1 protease inhibitors using semi‐empirical quantum mechanical charge
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26218
Abstract: A major challenge in computer‐aided drug design is the accurate estimation of ligand binding affinity. Here, a new approach that combines the adaptive steered molecular dynamics (ASMD) and partial atomic charges calculated by semi‐empirical quantum… read more here.
Keywords: semi empirical; binding affinities; relative binding; empirical quantum ... See more keywords
Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine‐quinoline complexes: Comparison of semi‐empirical tight‐binding and DFT methods and the challenge of describing the entatic state (part III)
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26927
Abstract: Copper guanidine‐quinoline complexes are an important class of bioinorganic complexes that find utilization in electron and atom transfer processes. By substitution of functional groups on the quinoline moiety the electron transfer abilities of these complexes… read more here.
Keywords: empirical tight; semi empirical; quinoline complexes; tight binding ... See more keywords
Frequency equation and semi‐empirical mechanical coupling strength of microcantilevers in an array
Sign Up to like & getrecommendations! Published in 2022 at "Microscopy Research and Technique"
DOI: 10.1002/jemt.24180
Abstract: A characteristic equation for the frequencies of the T‐shaped and overhang‐shaped cantilevers is derived for the first time. We show that there are optimum values of the overhang lengths and widths that maximize the frequency… read more here.
Keywords: strength; frequency equation; semi empirical; coupling strength ... See more keywords
Semi-empirical Density Estimations for Binary, Ternary and Multicomponent Alkali Nitrate–Nitrite Molten Salt Mixtures
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Thermophysics"
DOI: 10.1007/s10765-018-2456-2
Abstract: For sensible thermal energy storage in Concentrating Solar Power (CSP) plants, a molten salt mixture of 60 wt% sodium nitrate (NaNO3) and 40 wt% potassium nitrate (KNO3), known as Solar Salt, is commonly utilized. The… read more here.
Keywords: semi empirical; salt; density; molten salt ... See more keywords
Strong motion generation area modelling of the 2008 Iwate earthquake, Japan using modified semi-empirical technique
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Earth System Science"
DOI: 10.1007/s12040-019-1221-7
Abstract: The Iwate–Miyagi earthquake (Mw 6.9) of 14 June 2008 is one of the largest intraplate earthquakes that struck north-east Japan. This earthquake has produced the largest peak ground acceleration (PGA) ever recorded. The acceleration values… read more here.
Keywords: semi empirical; modified semi; empirical technique; strong motion ... See more keywords
Semi-empirical model for depth of cut in abrasive waterjet machining of metal matrix composites
Sign Up to like & getrecommendations! Published in 2020 at "Journal of The Brazilian Society of Mechanical Sciences and Engineering"
DOI: 10.1007/s40430-020-02581-2
Abstract: Abrasive waterjet machining (AWJM) is one of the versatile unconventional machining processes presently followed in several industries in the machining of variety of engineering materials. Achieving maximum depth of penetration is a prime requirement to… read more here.
Keywords: model; depth cut; process; semi empirical ... See more keywords
Semi-empirical model potential study of Rydberg transitions in gold one-electron spectrum
Sign Up to like & getrecommendations! Published in 2020 at "Atomic Data and Nuclear Data Tables"
DOI: 10.1016/j.adt.2020.101324
Abstract: Abstract Semi-empirical model potential calculations of oscillator strengths for Rydberg transitions in principal, sharp and diffuse series of gold one-electron spectrum are presented. Relativistic effects are fully included through solving Dirac equations and core–valence electron… read more here.
Keywords: semi empirical; model potential; empirical model; spectrum ... See more keywords
Measurement and correlation study of silymarin solubility in supercritical carbon dioxide with and without a cosolvent using semi-empirical models and back-propagation artificial neural networks
Sign Up to like & getrecommendations! Published in 2017 at "Asian Journal of Pharmaceutical Sciences"
DOI: 10.1016/j.ajps.2017.04.004
Abstract: Graphical Abstract In the present work, the solubility data of silymarin (SM) in pure supercritical carbon dioxide (SCCO2) and SCCO2 with added cosolvent was measured at temperatures ranging from 308 to 338 K and pressures from… read more here.
Keywords: models back; semi empirical; propagation artificial; supercritical carbon ... See more keywords
Development of a method to model the mixing energy of solutions using COSMO molecular descriptors linked with a semi-empirical model using a combined ANN-QSPR methodology
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Engineering Science"
DOI: 10.1016/j.ces.2020.115764
Abstract: Abstract A methodology linking the interaction parameters of a semi-empirical model to COSMO molecular descriptors to represent the hE(x) is presented. A database of 4395 values of ester-alkane is used to check the procedure. Relationships… read more here.
Keywords: semi empirical; methodology; molecular descriptors; empirical model ... See more keywords
An improved semi-empirical model for thermal analysis of lithium-ion batteries
Sign Up to like & getrecommendations! Published in 2019 at "Electrochimica Acta"
DOI: 10.1016/j.electacta.2019.04.129
Abstract: Abstract The key to accurate simulation the thermal characteristics of lithium-ion batteries is to develop a reliable estimation model of the battery calorific value, which is very useful to design the thermal management system of… read more here.
Keywords: model; lithium ion; semi empirical; battery ... See more keywords
A semi-empirical NOx model for LES in pulverized coal air-staged combustion
Sign Up to like & getrecommendations! Published in 2019 at "Fuel"
DOI: 10.1016/j.fuel.2018.12.036
Abstract: Abstract Numerical simulation of pulverized coal combustion with the large eddy simulation (LES) method can provides important instructions on the design optimization of boilers. Because of its huge computational cost, a simple but reliable NOx… read more here.
Keywords: air staged; staged combustion; semi empirical; pulverized coal ... See more keywords