Hydrogen bonds of OCNH motif in rings in drugs: A molecular electrostatic potential analysis
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27107
Abstract: The OCNH unit is one of the most frequently encountered structural motifs in rings in drugs which serves dual role as the proton donor through NH bond and proton acceptor through the CO bond. Here,… read more here.
Keywords: topology; molecular electrostatic; strength; electrostatic potential ... See more keywords
Computational study of the electrostatic potential and charges of multivalent ionic liquid molecules
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2021.117190
Abstract: Abstract The electrostatic interactions in ionic liquids (ILs) can be difficult to quantify, but this information is very valuable for improving intermolecular potentials for performing molecular-level simulations. Although polarizable forcefields can provide improved accuracy, the… read more here.
Keywords: electrostatic potential; charges multivalent; computational study; charge ... See more keywords
Electrostatic Potential in the tRNA Binding Evolution of Dihydrouridine Synthases.
Sign Up to like & getrecommendations! Published in 2018 at "Biochemistry"
DOI: 10.1021/acs.biochem.8b00584
Abstract: Dihydrouridine (D) is an abundant modified base of tRNA found in the majority of living organisms. This base is synthesized via an NADPH-dependent reduction of specific uridines by the dihydrouridine synthases (Dus), a large family… read more here.
Keywords: dihydrouridine synthases; electrostatic potential; trna; trna binding ... See more keywords
W-RESP: Well-Restrained Electrostatic Potential-Derived Charges. Revisiting the Charge Derivation Model.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00976
Abstract: Representation of electrostatic interactions by a Coulombic pairwise potential between atom-centered partial charges is a fundamental and crucial part of empirical force fields used in classical molecular dynamics simulations. The broad success of the AMBER… read more here.
Keywords: derivation model; charge derivation; charge; electrostatic potential ... See more keywords
A New Split Charge Equilibration Model and REPEAT Electrostatic Potential Fitted Charges for Periodic Frameworks with a Net Charge.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.6b00998
Abstract: Periodic frameworks that possess a net charge, such as zeolites, are an important class of materials in wide use. For guest-host interactions to be simulated in these materials, partial atomic charges are often used. In… read more here.
Keywords: electrostatic potential; charge; potential fitted; model ... See more keywords
14.7% Efficiency Organic Photovoltaic Cells Enabled by Active Materials with a Large Electrostatic Potential Difference.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.8b12937
Abstract: Although significant improvements have been achieved for organic photovoltaic cells (OPVs), the top-performing devices still show power conversion efficiencies far behind those of commercialized solar cells. One of the main reasons is the large driving… read more here.
Keywords: electrostatic potential; charge; photovoltaic cells; organic photovoltaic ... See more keywords
Electrostatic potential-derived charge: a universal OER performance descriptor for MOFs
Sign Up to like & getrecommendations! Published in 2022 at "Chemical Science"
DOI: 10.1039/d2sc04898a
Abstract: Metal–organic frameworks (MOFs) provide opportunities for the design of high-efficiency catalysts attributed to their high compositional and structural tunability. Meanwhile, the huge number of MOFs poses a great challenge to experimental-intensive development of high-performance functional… read more here.
Keywords: electrostatic potential; performance descriptor; performance; oer performance ... See more keywords
Molecular electrostatic potential and volume-aided drug design based on an isoindolinone-containing cyclopeptide S-PK6
Sign Up to like & getrecommendations! Published in 2023 at "New Journal of Chemistry"
DOI: 10.1039/d3nj01202f
Abstract: Electrostatic and shape complementarity plays an important role in protein-ligand and protein-protein interactions (PPIs). Appropriate molecular volume and reasonable electrostatic potential distribution (EPD) should be helpful for molecular binding and... read more here.
Keywords: molecular electrostatic; aided drug; electrostatic potential; volume ... See more keywords
Modelling and measurement of the electrostatic potential perturbation in consideration of the non-adiabatic electron response to trace tungsten concentration in a tokamak
Sign Up to like & getrecommendations! Published in 2018 at "Physics of Plasmas"
DOI: 10.1063/1.5026920
Abstract: Trace tungsten ions are almost unavoidable in tokamaks with the tungsten as the first wall material. In high performance plasma, tungsten ions are easily concentrated in the core with a finite gradient along the radius.… read more here.
Keywords: electrostatic potential; trace tungsten; ion; tungsten concentration ... See more keywords
Electrostatic potential and electric field in the z axis of a non centered circular charged ring
Sign Up to like & getrecommendations! Published in 2021 at "European Journal of Physics"
DOI: 10.1088/1361-6404/ac221c
Abstract: In introductory level electromagnetism courses the calculation of electrostatic potential and electric field in an arbitrary point is a very common exercise. One of the most viewed cases is the calculation of electrostatic potential and… read more here.
Keywords: electromagnetism; potential electric; electrostatic potential; charged ring ... See more keywords
Tunneling effect in gapped graphene disk in magnetic flux and electrostatic potential
Sign Up to like & getrecommendations! Published in 2021 at "Physica Scripta"
DOI: 10.1088/1402-4896/ac3b6a
Abstract: We investigate the tunneling effect of a Corbino disk in graphene in the presence of a variable magnetic flux Φi created by a solenoid piercing the inner disk under the effect of a finite mass… read more here.
Keywords: ect gapped; gapped graphene; electrostatic potential; disk ... See more keywords