Journal ArticleDOI
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
Citations
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Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches.
TL;DR: This study supports the use the free energy values directly obtained from dispersion-corrected DFT functionals without any correction or with minor corrections at most.
Journal ArticleDOI
Indocyanine Green-Loaded Liposomes for Light-Triggered Drug Release
Tatu Lajunen,Leena-Stiina Kontturi,Lauri Viitala,Moutusi Manna,Oana Cramariuc,Tomasz Róg,Alex Bunker,Timo Laaksonen,Tapani Viitala,Lasse Murtomäki,Arto Urtti +10 more
TL;DR: ICG Liposomes are an attractive option for light-controlled and efficient delivery of small and large drug molecules and have important benefits as a light-triggering agent in liposomes: fast content release, improved stability, improved possibility of liposomal size control, and the possibility of imaging the in vivo location of the liposome based on the fluorescence of ICG.
Journal ArticleDOI
Assessment of a Combined QM/MM Approach for the Study of Large Nitroxide Systems in Vacuo and in Condensed Phases
Vincenzo Barone,Alessandro Bencini,Maurizio Cossi,A Di Matteo,Maurizio Mattesini,Federico Totti +5 more
TL;DR: In this article, the structures and spectromagnetic properties of some model nitroxides were studied by a selfconsistent hybrid of Hartree−Fock and density functional methods (B3LYP) obtaining results close to exp...
Journal ArticleDOI
Dependence of Electrochemical and Electrogenerated Chemiluminescence Properties on the Structure of BODIPY Dyes. Unusually Large Separation between Sequential Electron Transfers
TL;DR: Electrochemistry and electrogenerated chemiluminescence (ECL) of selected substituted BODIPY (4,4-difluoro-4-bora-3a,4a-diaza-s-indacene) dyes have been studied, finding that completely substituted dyes show nernstian oxidation and reduction and those with unsubstituted positions show chemically reversible reduction but irreversible oxidation.
Journal ArticleDOI
Paramfit: Automated optimization of force field parameters for molecular dynamics simulations
TL;DR: A program, Paramfit, distributed as part of the AmberTools software package that automates and extends this fitting process, allowing for simplified parameter generation for applications ranging from single molecules to entire force fields.
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.