Results 21 to 30 of about 2,372,774 (365)

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

SAFT-γ Force Field for the Simulation of Molecular Fluids. 5. Hetero-Group Coarse-Grained Models of Linear Alkanes and the Importance of Intramolecular Interactions

Journal of Physical Chemistry B, 2018
The SAFT-γ Mie group-contribution equation of state [ Papaioannou J. Chem. Phys. 2014 , 140 , 054107 ] is used to develop a transferable coarse-grained (CG) force-field suitable for the molecular simulation of linear alkanes.
Sadia Rahman, Olga Lobanova, Guadalupe Jiménez-Serratos, Carlos Braga, Vasilios Raptis, Erich A. Müller, George Jackson, Carlos Avendaño, Amparo Galindo   +8 more
openalex   +2 more sources

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

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

Simulation of borosilicate glasses with non-constant force field molecular dynamics

Chimica Techno Acta, 2018
In this study the simulation of microscopical behavior of borosilicate glasses was conducted with non-constant force field molecular dynamics. The suggested model consists of classical pair potentials in the Buckingham form, long range Coulomb ...
Anton A. Raskovalov
doaj   +1 more source

Intramolecular dynamics. I. Curvilinear normal modes, local modes, molecular anharmonic Hamiltonian, and application to benzene [PDF]

, 1991
The Hamiltonian based on curvilinear normal modes and local modes (CNLM) is discussed using Wilson's exact vibrational Hamiltonian as basis, the CNLM representation diagonalizing only the normal mode block of FG matrix in curvilinear internal coordinates.
Klippenstein, Stephen J., Marcus, R. A., Zhang, Yongfeng   +2 more
core   +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