Results 61 to 70 of about 430,808 (292)

Cation-pi interactions in aromatics of biological and medicinal interest: Electrostatic potential surfaces as a useful qualitative guide [PDF]

, 1996
The cation-pi interaction is an important, general force for molecular recognition in biological receptors. Through the sidechains of aromatic amino acids, novel binding sites for cationic ligands such as acetylcholine can be constructed.
Dougherty, Dennis A., Mecozzi, Sandro, West, Anthony P., Jr.   +2 more
core  

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

In Situ X‐Ray Techniques Unraveling Charge Distribution Induced by Halogen Bonds in Solvates of an Iodo‐Substituted Squaraine Dye

Advanced Science
The importance of halogen bonds (XBs) in the regulation of material properties through a variation in the electrostatic potential of the halogen atom is not attracted much attention.
Xiaoyu Ye, Jonathan Gutenthaler‐Tietze, Ruoxuan Wu, Guomin Xia, Shidang Xu, Bin Liu, Yi‐Hung Chen, Konstantin Karaghiosoff   +7 more
doaj   +1 more source

An electrostatic elliptical mirror for neutral polar molecules [PDF]

, 2011
Focusing optics for neutral molecules finds application in shaping and steering molecular beams. Here we present an electrostatic elliptical mirror for polar molecules consisting of an array of microstructured gold electrodes deposited on a glass ...
A. Isabel González Flórez, Bennewitz, Fladischer, Gabriele Santambrogio, Gerard Meijer, Gilijamse, Gordon, Henrik Haak, Horst Conrad, Kramer, Meek, Meek, Meek, Metsälä, Samuel A. Meek, Schulze, van de Meerakker, Wark, Wicke, Yamamura   +19 more
core   +2 more sources

A methionine‐lined active site governs carbocation stabilization and product specificity in a bacterial terpene synthase

FEBS Letters, EarlyView.
This study reveals a unique active site enriched in methionine residues and demonstrates that these residues play a critical role by stabilizing carbocation intermediates through novel sulfur–cation interactions. Structure‐guided mutagenesis further revealed variants with significantly altered product profiles, enhancing pseudopterosin formation. These
Marion Ringel, Carl P. O. Helmer, Shani Zev, Ronja Driller, Emily Buhr, Markus Reinbold, Renana Schwartz, Gabriel Foley, Mikael Boden, Daniel Garbe, Gerhard Schenk, Dan Thomas Major, Bernhard Loll, Thomas Brück   +13 more
wiley   +1 more source

Modeling Adsorption in Silica Pores via Minkowski Functionals and Molecular Electrostatic Moments

Energies, 2020
Capillary condensation phenomena are important in various technological and environmental processes. Using molecular simulations, we study the confined phase behavior of fluids relevant to carbon sequestration and shale gas production.
Filip Simeski, Arnout M. P. Boelens, Matthias Ihme   +2 more
doaj   +1 more source

An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution

, 2003
In this article, we propose an efficient method for sampling the relevant state space in condensed phase reactions. In the present method, the reaction is described by solving the electronic Schr\"{o}dinger equation for the solute atoms in the presence ...
Iftimie, Radu, Salahub, Dennis, Schofield, Jeremy   +2 more
core   +1 more source

Methodology for determining the electronic thermal conductivity of metals via direct non-equilibrium ab initio molecular dynamics [PDF]

, 2016
Many physical properties of metals can be understood in terms of the free electron model, as proven by the Wiedemann-Franz law. According to this model, electronic thermal conductivity ($\kappa_{el}$) can be inferred from the Boltzmann transport equation
Di Napoli, Edoardo, Hu, Ming, Qin, Guangzhao, Stackhouse, Stephen, Yue, Sheng-Ying, Zhang, Xiaoliang   +5 more
core   +3 more sources

AAA+ protein unfoldases—the Moirai of the proteome

FEBS Letters, EarlyView.
AAA+ unfoldases are essential molecular motors that power protein degradation and disaggregation. This review integrates recent cryo‐electron microscopy (cryo‐EM) structures and single‐molecule biophysical data to reconcile competing models of substrate translocation.
Stavros Azinas, Marta Carroni
wiley   +1 more source

pH‐mediated activation of the lysosomal arginine sensor SLC38A9

FEBS Letters, EarlyView.
Cells monitor nutrient levels via the lysosomal transporter SLC38A9 to activate the mechanistic target of rapamycin complex 1 (mTORC1). This study reveals that SLC38A9 function is regulated by pH. We identified histidine 544 as a critical pH sensor that undergoes conformational changes to control amino acid efflux from lysosomes; therefore, it ...
Xuelang Mu, Ampon Sae Her, Tamir Gonen
wiley   +1 more source