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A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
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TLDR
In this paper, the authors present an approach to generate electrostatic potential (ESP) derived charges for molecules, which optimally reproduce the intermolecular interaction properties of molecules with a simple two-body additive potential, provided that a suitably accurate level of quantum mechanical calculation is used to derive the ESP around the molecule.Abstract:
We present a new approach to generating electrostatic potential (ESP) derived charges for molecules. The major strength of electrostatic potential derived charges is that they optimally reproduce the intermolecular interaction properties of molecules with a simple two-body additive potential, provided, of course, that a suitably accurate level of quantum mechanical calculation is used to derive the ESP around the molecule. Previously, the major weaknesses of these charges have been that they were not easily transferable between common functional groups in related molecules, they have often been conformationally dependent, and the large charges that frequently occur can be problematic for simulating intramolecular interactionsread more
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Small-Molecule Covalent Modification of Conserved Cysteine Leads to Allosteric Inhibition of the TEAD⋅Yap Protein-Protein Interaction
Khuchtumur Bum-Erdene,Donghui Zhou,Giovanni Gonzalez-Gutierrez,Mona K. Ghozayel,Yubing Si,David Xu,Harlan E. Shannon,Barbara J. Bailey,Timothy W. Corson,Karen E. Pollok,Clark D. Wells,Samy O. Meroueh +11 more
TL;DR: Small-molecule TEAD⋅Yap inhibitors that rapidly and selectively form a covalent bond with a conserved cysteine located within the unique deep hydrophobic palmitate-binding pocket of TEADs are reported.
Journal ArticleDOI
Conformational analysis of furanoside-containing mono- and oligosaccharides.
Journal ArticleDOI
Enantiomeric MOF Crystals Using Helical Channels as Palettes with Bright White Circularly Polarized Luminescence.
Chong Zhang,Zhi-Ping Yan,Xi-Yan Dong,Zhen Han,Si Li,Ting Fu,Yanyan Zhu,You-Xuan Zheng,Yun-Yin Niu,Shuang-Quan Zang +9 more
TL;DR: Enantiomeric pairs of MOF crystals are reported, where achiral fluorophores adhere to the inner surface of helical channels via biology-like H-bonds and hence inherit the helicity of the host MOFs, eventually amplifying the luminescence dissymmetry factor of thehost l/d-CMOF.
Journal ArticleDOI
Computer simulation of nylon-6/organoclay nanocomposites: prediction of the binding energy
TL;DR: In this article, the binding energy of polymer/clay nanocomposites based on nylon-6, montmorillonite (MMT) and several, different quaternary ammonium salts was analyzed.
Journal ArticleDOI
Electrostatic Interaction-Induced Room-Temperature Phosphorescence in Pure Organic Molecules from QM/MM Calculations
TL;DR: It is found that electrostatic interaction not only can induce an enhanced radiative decay T1 → S0 through the dipole-allowed S1 intermediate state, but also can hinder the nonradiative decay process upon crystallization.
References
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Journal ArticleDOI
The MIDAS display system
TL;DR: At the core of MIDAS is a hierarchical database system, designed specifically for macromolecules, that is both compact in its storage requirements and fast in its data access.