Results 1 to 10 of about 1,882,975 (301)

Intramolecular Force Mapping at Room Temperature [PDF]

ACS Nano, 2023
Acquisition of dense, three-dimensional, force fields with intramolecular resolution via noncontact atomic force microscopy (NC-AFM) has yielded enormous progress in our ability to characterize molecular and two-dimensional materials at the atomic scale. To date, intramolecular force mapping has been performed exclusively at cryogenic temperatures, due
Timothy Brown, Adam Sweetman
exaly   +5 more sources

Neighbouring group participation hindered by force as a molecular design for covalent catch bonds [PDF]

Nature Communications
Catch bonds—dynamic molecular interactions whose lifetimes increase under mechanical load—are central to biological mechanotransduction but remain challenging to replicate synthetically.
Soumabrata Majumdar, Diederik van Luijk, Martijn M. van Galen, Pascal Vermeeren, Trevor A. Hamlin, F. Matthias Bickelhaupt, Joris H. B. Sprakel, Rolf A. T. M. van Benthem, Johan P. A. Heuts, Rint P. Sijbesma   +9 more
doaj   +2 more sources

Intramolecular Force Contrast and Dynamic Current-Distance Measurements at Room Temperature [PDF]

Physical Review Letters, 2015
Scanning probe microscopy can be used to probe the internal atomic structure of flat organic molecules. This technique requires an unreactive tip and has, until now, been demonstrated only at liquid helium and liquid nitrogen temperatures. We demonstrate intramolecular and intermolecular force contrast at room temperature on PTCDA molecules adsorbed on
Carmen Öcal, Alfred Weymouth, Esther Barrena   +2 more
exaly   +3 more sources

POMsDB: a QM derived molecular properties and parameters database for Polyoxometalates [PDF]

Scientific Data
Polyoxometalates (POMs) are an important class of anionic inorganic compounds because of their rich structural chemistry and properties. POMsDB is a freely accessible database for POMs that collects molecular properties (optimized atomic coordinates ...
Mireia Segado-Centellas, Albert Masip-Sánchez, Carles Bo   +2 more
doaj   +2 more sources

An In silico analysis on the phosphorylation dependent structural and thermal stability of thermophilic proteins [PDF]

Frontiers in Chemistry
In the present study the effect of phosphorylation on the structural stability and energy transfer in two structurally homologous thermophilic proteins, 1QMP and 1DZ3 were investigated.
Sermarajan Arunachalam, Ramachandran Gnanasekaran   +1 more
doaj   +2 more sources

Analysis of two intramolecular proton transfer processes in terms of the reaction force

Journal of Chemical Physics, 2004
The negative derivative of the potential energy along an intrinsic reaction coordinate defines a force that has qualitatively a universal form for any process having an energy barrier: it passes through a negative minimum before the transition state, at which it is zero, followed by a positive maximum.
Alejandro Toro-Labbé, Maria Soledad Gutiérrez-Oliva, Peter Politzer   +2 more
exaly   +6 more sources

Intramolecular proton transfer reaction dynamics using machine-learned ab initio potential energy surfaces

Machine Learning: Science and Technology, 2023
Hydrogen bonding interactions, which are central to various physicochemical processes, are investigated in the present study using ab initio -based machine learning potential energy surfaces.
Shampa Raghunathan, Sai Ajay Kashyap Nakirikanti   +1 more
doaj   +1 more source

Exploring Intramolecular Methyl–Methyl Coupling on a Metal Surface for Edge-Extended Graphene Nanoribbons

Organic Materials, 2021
Intramolecular methyl–methyl coupling on Au (111) is explored as a new on-surface protocol for edge extension in graphene nanoribbons (GNRs). Characterized by high-resolution scanning tunneling microscopy, noncontact atomic force microscopy, and Raman ...
Zijie Qiu, Qiang Sun, Shiyong Wang, Gabriela Borin Barin, Bastian Dumslaff, Pascal Ruffieux, Klaus Müllen, Akimitsu Narita, Roman Fasel   +8 more
doaj   +1 more source

Atomistic Simulation of Lysozyme in Solutions Crowded by Tetraethylene Glycol: Force Field Dependence

Molecules, 2022
The behavior of biomolecules in crowded environments remains largely unknown due to the accuracy of simulation models and the limited experimental data for comparison.
Donglin Liu, Yejie Qiu, Qing Li, Haiyang Zhang   +3 more
doaj   +1 more source

Research progress of single molecule force spectroscopy technology based on atomic force microscopy in polymer materials: Structure, design strategy and probe modification

Nano Select, 2021
With the rapid development of polymer materials, the simultaneous acquisition of micro‐nano structure and mesoscopic mechanical properties from the material surface with the transverse resolution of nanoscale has become a hot spot in the research of ...
Shi Li, Xiao Wang, Zhihua Li, Zhenzhu Huang, Shudong Lin, Jiwen Hu, Yuanyuan Tu   +6 more
doaj   +1 more source