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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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Charge Mobility Enhancement for Conjugated DPP-Selenophene Polymer by Simply Replacing One Bulky Branching Alkyl Chain with Linear One at Each DPP Unit
Zhijie Wang,Zitong Liu,Lu Ning,Mingfei Xiao,Yuanping Yi,Zhengxu Cai,Aditya Sadhanala,Guanxin Zhang,Wei Chen,Wei Chen,Henning Sirringhaus,Deqing Zhang +11 more
TL;DR: In this paper, a simple but efficient approach for improving the semiconducting performances of DPP-based conjugated D-A polymers is proposed, which involves the replacement of one bulky branching alkyl chain with the linear one at each DPP unit.
Journal ArticleDOI
Understanding the Molecular Mechanism of Anthocyanin Binding to Pectin
TL;DR: Experiments performed at acidic pH (flavylium cation) revealed a much stronger interaction between anthocyanins and pectin than with cy3glc (for the hemiketal form) and theoretical studies revealed a stronger interaction.
Journal ArticleDOI
Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions.
Holger Steuber,Matthias Zentgraf,Christof Gerlach,Christoph A. Sotriffer,Andreas Heine,Gerhard Klebe +5 more
TL;DR: Multiple crystal structure determinations of aldose reductase complexes obtained under varying crystallisation protocols concerning soaking and crystallisation exposure times were performed resulting in a total of 17 complete data sets and ten refined crystal structures.
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Molden 2.0: quantum chemistry meets proteins.
TL;DR: Improved and broadened support for quantum chemistry calculations, preparation of ligands for use in drug design related softwares, and working with proteins for the purpose of ligand docking are some of the many improved or fully novel features of Molden.
Journal ArticleDOI
Quantitative prediction of physical properties of imidazolium based room temperature ionic liquids through determination of condensed phase site charges: a refined force field.
TL;DR: The density-derived electrostatic and chemical (DDEC/c3) charge partitioning method is employed to calculate site charges of ions using electronic charge densities obtained from periodic density functional theory (DFT) calculations of their crystalline phases, confirming the suitability of using crystal site charges in simulations of liquids.
References
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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.