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Steric “Attraction”: Not by Dispersion Alone

Abstract (Expand)

Non-covalent interactions between neutral, sterically hindered organic molecules generally involve a strong stabilizing contribution from dispersion forces that in many systems turns the ‘steric … repulsion’ into a ‘steric attraction’. In addition to London dispersion, such systems benefit from electrostatic stabilization, which arises from a short-range effect of charge penetration and gets bigger with increasing steric bulk. In the present work, we quantify this contribution for a diverse set of molecular cores, ranging from unsubstituted benzene and cyclohexane to their derivatives carrying tert-butyl, phenyl, cyclohexyl and adamantyl substituents. While the importance of electrostatic interactions in the dimers of sp2-rich (e.g., π-conjugated) cores is well appreciated, less polarizable assemblies of sp3-rich systems with multiple short-range CH···HC contacts between the bulky cyclohexyl and adamantyl moieties are also significantly influenced by electrostatics. Charge penetration is drastically larger in absolute terms for the sp2-rich cores, but still has a non-negligible effect on the sp3-rich dimers, investigated herein, both in terms of their energetics and equilibrium interaction distances. These results emphasize the importance of this electrostatic effect, which has so far been less recognized in aliphatic systems compared to London dispersion, and are therefore likely to have implications for the development of force fields and methods for crystal structure prediction.

Authors: Ganna Gryn’ova, Clémence Corminboeuf

Date Published: 2018

Publication Type: Journal

Fine-Tuned Organic Photoredox Catalysts for Fragmentation-Alkynylation Cascades of Cyclic Oxime Ethers

Abstract (Expand)

Fine-tuned organic photoredox catalysts are introduced for the metal-free alkynylation of alkylnitrile radicals generated via oxidative ring opening of cyclic alkylketone oxime ethers. The redox … properties of the dyes were determined by both cyclic voltammetry and computation and covered an existing gap in the oxidation potential of photoredox organocatalysts.

Authors: Franck Le Vaillant, Marion Garreau, Stefano Nicolai, Ganna Gryn'ova, Clemence Corminboeuf, Jerome Waser

Date Published: 2018

Publication Type: Journal

Computing Protein-Ligand Binding Association Rate Constants by Combining Brownian Dynamics and Molecular Dynamics Simulations

Abstract

Not specified

Authors: S Kashif Sadiq, Rebecca C Wade

Date Published: 2018

Publication Type: Journal

A novel method to treat gated protein-ligand binding via on-the-fly conformational updates within rigid body BD simulations

Abstract

Not specified

Author: Patrick Friedrich

Date Published: 2018

Publication Type: Master's Thesis

A computational approach to decipher chromatosome structure determinants

Abstract

Not specified

Author: Mehmet Ali Öztuerk

Date Published: 2018

Publication Type: Doctoral Thesis

Graphs of curves on infinite-type surfaces with mapping class group actions

Abstract (Expand)

We study when the mapping class group of an infinite-type surface S admits an action with unbounded orbits on a connected graph whose vertices are simple closed curves on S. We introduce a topological … invariant for infinite-type surfaces that determines in many cases whether there is such an action. This allows us to conclude that, as non-locally compact topological groups, many big mapping class groups have nontrivial coarse geometry in the sense of Rosendal.

Authors: Matthew Gentry Durham, Federica Fanoni, Nicholas G. Vlamis

Date Published: 2018

Publication Type: Book

The pre-symplectic geometry of opers and the holonomy map

Abstract (Expand)

Given a connected complex semi-simple Lie group G and a Riemann surface X, a G-oper on X is a higher rank generalization of a complex projective structure on X. These objects play an important role in …in integrable systems and geometric representation theory, a status that was cemented by the seminal work of Beilinson-Drinfeld \citeBD91. For G a connected complex simple Lie group of adjoint type, we study the global deformation theory of G-opers on a connected, closed, oriented smooth surface Σof genus at least two. We exhibit the deformation space of G-opers on Σas a holomorphic fiber bundle over Teichmüller space, and elucidate the relationship with the deformation space of complex projective structures. Then, we show that there is a family of identifications of the deformation space of G-opers with a holomorphic vector bundle \mathcalB_G(Σ) over Teichmüller space whose typical fiber over a Riemann surface X is a sum of spaces of pluri-canonical sections. Finally, we show that the holonomy map from the deformation space of G-opers to the deformation space of flat G-bundles on Σis a holomorphic immersion. As a consequence of this result, we show that the deformation space of G-opers carries a (pre-symplectic) closed holomorphic differential 2-form of constant rank, and we prove that a sub-family of the identifications of \mathcalB_G(Σ) with the deformation space of G-opers is a holomorphic pre-symplectic map for a natural holomorphic pre-symplectic form on \mathcalB_G(Σ). These results generalize the fundamental features of the deformation space of complex projective structures on Σto the setting of G-opers.

Author: Andrew Sanders

Date Published: 2018

Publication Type: Journal

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