Dynamics and electrostatics define an allosteric druggable site within the receptor‐binding domain of SARS‐CoV‐2 spike protein
Sign Up to like & getrecommendations! Published in 2021 at "Febs Letters"
DOI: 10.1002/1873-3468.14038
Abstract: The pathogenesis of the SARS‐CoV‐2 virus initiates through recognition of the angiotensin‐converting enzyme 2 (ACE2) receptor of the host cells by the receptor‐binding domain (RBD) located at the spikes of the virus. Here, using molecular… read more here.
Keywords: binding domain; electrostatics; receptor; sars cov ... See more keywords
Extension of CAVS coarse‐grained model to phospholipid membranes: The importance of electrostatics
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24770
Abstract: It is evident from experiment that electrostatic potential (or dipole potential) is positive inside PC or PE lipid bilayers in the absence of ions. MARTINI coarse‐grained (CG) model, which has been widely used in simulating… read more here.
Keywords: electrostatics; model; coarse grained; dipole potential ... See more keywords
Electrostatics for probing lone pairs and their interactions
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25082
Abstract: The value of the molecular electrostatic potential minimum (Vmin) and its topographical features (position, as well as the eigenvalues and eigenvectors of the corresponding Hessian matrix) are recently proposed as the criteria for characterizing a… read more here.
Keywords: lone; lone pair; electrostatics; electrostatics probing ... See more keywords
Understanding the electrostatics of top-electrode vertical quantized Si nanowire metal–insulator–semiconductor (MIS) structures for future nanoelectronic applications
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Electronics"
DOI: 10.1007/s10825-019-01321-7
Abstract: In this paper, a comprehensive analysis of the electrostatics of top-electrode vertically aligned quantized Si nanowire metal–insulator–semiconductor (MIS) structure is performed by formulating a self-consistent analytical model with simultaneous solution of Schrodinger and Poisson equations.… read more here.
Keywords: quantized nanowire; top electrode; insulator semiconductor; electrostatics ... See more keywords
Electrostatics of Nanowire Radial p–n Heterojunctions
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Electronic Materials"
DOI: 10.1007/s11664-018-6288-4
Abstract: The electrostatics of a nanowire radial heterostructure p–n junction is considered theoretically. It is shown that when the radius of the core–shell interface decreases, depletion width of the core increases, but depletion width of the… read more here.
Keywords: electrostatics nanowire; electrostatics; radial heterojunctions; nanowire radial ... See more keywords
Particle-modified electrodes: General mass transport theory, experimental validation, and the role of electrostatics
Sign Up to like & getrecommendations! Published in 2020 at "Applied Materials Today"
DOI: 10.1016/j.apmt.2019.100480
Abstract: Abstract We present general mass transport theory for cyclic voltammetry at electrodes that are partially ‘blocked’ with electrochemically-inactive particles. It is broadly applicable covering reversible, quasi-reversible, and irreversible reactions and is experimentally validated using the… read more here.
Keywords: theory; electrostatics; mass transport; transport theory ... See more keywords
Numerical investigation of electrostatic effect on particle behavior in a 90 degrees bend
Sign Up to like & getrecommendations! Published in 2021 at "Advanced Powder Technology"
DOI: 10.1016/j.apt.2021.01.022
Abstract: Abstract Particle behavior in a turbulent circular-sectioned 90° bend under electrostatic field at three air flow rates (1600 L/min, 1100 L/min and 950 L/min, the corresponding bulk Reynolds numbers are 58,000, 40,000, 34,000) is simulated by a Large… read more here.
Keywords: flow rate; particle; electrostatic effect; electrostatics ... See more keywords
Electrostatics of Dna-Wrapped Cationically Stabilized Gold Nanospheres
Sign Up to like & getrecommendations! Published in 2017 at "Biophysical Journal"
DOI: 10.1016/j.bpj.2016.11.1634
Abstract: Gold nanoparticles have a unique set of properties that allow them to be utilized in a wide array of research and medical applications. The interface of positively stabilized gold nanoparticles with DNA is of particular… read more here.
Keywords: stabilized gold; dna; electrostatics; gold nanospheres ... See more keywords
Non-Native Metal Ions Reveal the Role of Electrostatics in Synaptotagmin 1-Membrane Interaction
Sign Up to like & getrecommendations! Published in 2017 at "Biophysical Journal"
DOI: 10.1016/j.bpj.2016.11.2133
Abstract: Synaptotagmin 1 (Syt1) belongs to the family of evolutionarily conserved C2 domain proteins that are named after the second conserved domain of protein kinase C (PKC). The two C2 domains of Syt1 (designated as C2A… read more here.
Keywords: protein; metal ions; electrostatics; membrane ... See more keywords
Filtering with the Electric Field: A Story on Protein Channels Electrostatics
Sign Up to like & getrecommendations! Published in 2017 at "Biophysical Journal"
DOI: 10.1016/j.bpj.2016.11.2232
Abstract: There is an urgent need of new drugs for combating multidrug-resistant bacteria, especially for Gram-negative bacteria where the presence of the outer membrane (OM) hinders the access of molecules to internal targets. To date neither… read more here.
Keywords: filtering electric; electrostatics; field story; story protein ... See more keywords
AESOP: A Python Library for Investigating Electrostatics in Protein Interactions.
Sign Up to like & getrecommendations! Published in 2017 at "Biophysical journal"
DOI: 10.1016/j.bpj.2017.04.005
Abstract: Electric fields often play a role in guiding the association of protein complexes. Such interactions can be further engineered to accelerate complex association, resulting in protein systems with increased productivity. This is especially true for… read more here.
Keywords: library investigating; python library; electrostatics; electrostatics protein ... See more keywords