Hydrogen bonds of OCNH motif in rings in drugs: A molecular electrostatic potential analysis
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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
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
Tuning of Molecular Electrostatic Potential Enables Efficient Charge Transport in Crystalline Azaacenes: A Computational Study
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DOI: 10.3390/ijms21165654
Abstract: The chemical versatility of organic semiconductors provides nearly unlimited opportunities for tuning their electronic properties. However, despite decades of research, the relationship between molecular structure, molecular packing and charge mobility in these materials remains poorly… read more here.
Keywords: electrostatic potential; mobility; charge; study ... See more keywords