Results 21 to 30 of about 2,313,045 (347)

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

Data scheme and data format for transferable force fields for molecular simulation

Scientific Data, 2023
A generalized data scheme for transferable classical force fields used in molecular simulations, i.e. molecular dynamics and Monte Carlo simulation, is presented. The data scheme is implemented in an SQL-based data format. The data scheme and data format
Gajanan Kanagalingam, Sebastian Schmitt, Florian Fleckenstein, Simon Stephan   +3 more
doaj   +1 more source

Quantum dissipation driven by electron transfer within a single molecule investigated with atomic force microscopy

Nature Communications, 2020
Here, the authors use atomic force microscopy under ultra-high vacuum conditions to study intramolecular single electron transfer within a single molecule.
Jan Berger, Martin Ondráček, Oleksandr Stetsovych, Pavel Malý, Petr Holý, Jiří Rybáček, Martin Švec, Irena G. Stará, Tomáš Mančal, Ivo Starý, Pavel Jelínek   +10 more
doaj   +1 more source

Development of an Electron-Atom Compton Scattering Apparatus Using a Picosecond Pulsed Electron Gun

Atoms, 2021
An apparatus has been developed for electron-atom Compton scattering experiments that can employ a pulsed laser and a picosecond pulsed electron beam in a pump-and-probe scheme. The design and technical details of the apparatus are described. Furthermore,
Yuichi Tachibana, Yuuki Onitsuka, Masakazu Yamazaki, Masahiko Takahashi   +3 more
doaj   +1 more source

Automatic Learning of Hydrogen-Bond Fixes in the AMBER RNA Force Field [PDF]

Journal of Chemical Theory and Computation, 2022
The capability of current force fields to reproduce RNA structural dynamics is limited. Several methods have been developed to take advantage of experimental data in order to enforce agreement with experiments. Here, we extend an existing framework which
Thorben Fröhlking, V. Mlýnský, Michael Janeček, Petra Kührová, Miroslav Krepl, P. Banáš, J. Šponer, G. Bussi   +7 more
semanticscholar   +1 more source

Research Progress on Acid Resistance Modification of Enzymes and Application in Ochratoxin A Degradation [PDF]

Shipin Kexue, 2023
Proteases have the advantages of high catalytic efficiency and strong specificity, which are widely used in food, chemical, medicine and other industrial fields.
ZHAO Zitong, ZHANG Zhenzhen, ZHANG Haoxiang, RUAN Li, LIANG Zhihong, WANG Honglei
doaj   +1 more source

Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals [PDF]

, 2015
In traditional molecular mechanics force fields, intramolecular non-bonded interactions are modelled as intermolecular interactions, and the form of the torsion potential is based on the conformational profiles of small organic molecules.
Galek, P, Price, SL, Uzoh, OG
core   +1 more source