scholarly journals Interpretable molecular models for molybdenum disulfide and insight into selective peptide recognition

2020 ◽  
Vol 11 (33) ◽  
pp. 8708-8722
Author(s):  
Juan Liu ◽  
Jin Zeng ◽  
Cheng Zhu ◽  
Jianwei Miao ◽  
Yu Huang ◽  
...  
Keyword(s):  
Force Field ◽  
Molybdenum Disulfide ◽  
Cutting Edge ◽  
Molecular Models ◽  
Peptide Recognition ◽  
Edge Force ◽  
Insight Into

We introduce a cutting-edge force field for molybdenum disulfide and use it to uncover mechanisms of peptide recognition and design.

Microsecond simulations of mdm2 and its complex with p53 yield insight into force field accuracy and conformational dynamics

2015 ◽  
Vol 83 (9) ◽  
pp. 1665-1676 ◽  
Author(s):  
George A. Pantelopulos ◽  
Sudipto Mukherjee ◽  
Vincent A. Voelz
Keyword(s):  
Force Field ◽  
Conformational Dynamics ◽  
Insight Into

scholarly journals Does Theory Advance with Technology?

1990 ◽  
Vol 123 ◽  
pp. 409-412
Author(s):  
Halton Arp
Keyword(s):  
Cutting Edge ◽  
Extragalactic Astronomy ◽  
The Real ◽  
The Universe ◽  
Insight Into

Observational technology in astronomy moves ahead. We can see a thousand times fainter and ten to a hundred times more detail than 40 years ago. But does our application to research match the engineering progress? Most of us make the easy assumption that theory is right at the cutting edge, waiting to gobble up each new fact into an even deeper, more detailed insight into the universe. But humans frequently misunderstand the real problems and misapply technology - making everything worse for agonizingly long times.Is it possible that extragalactic astronomy has serious misconceptions? The key point to appreciate is that its whole structure rests on the belief that we know the distances to objects in the universe. The simple shift to the red of the spectrum of any observed object is assumed to measure its distance. But for 25 years evidence has been increasing that drastically incorrect distances can result. Unfortunately, not only quasar distances but the distances to the vast majority of galaxies also depend on redshifts.

scholarly journals Analysis of the motion and stability of the holonomic mechanical system in the arbitrary force field

2021 ◽  
Vol 49 (1) ◽  
pp. 195-205
Author(s):  
Mitra Vesović ◽  
Goran Petrović ◽  
Radoslav Radulović
Keyword(s):  
Force Field ◽  
Mechanical System ◽  
Friction Force ◽  
Mechanical Engineering ◽  
Specific Problem ◽  
Analytical Mechanics ◽  
Stability Of Motion ◽  
Generalized Coordinates ◽  
Theoretical Foundations ◽  
Insight Into

In order to give an insight into the work of the machine before the production and assembly and to obtain good analysis, this paper presents detailed solutions to the specific problem occured in the field of analytical mechanics. In addition to numerical procedures in the paper, a review of the theoretical foundations was made.Various types of analysis are very common in mechanical engineering, due to the possibility of an approximation of complex machines. For the proposed system, Lagrange's equations of the first kind, covariant and contravariant equations, Hamiltons equations and the generalized coordinates, as well as insight in Coulumb friction force are provided.Also, the conditions of static equilibrium are solved numerically and using intersection of the two curves. Finally, stability of motion for the disturbed and undisturbed system was investigated.

Atomic insight into iron corrosion exposed to supercritical water environment with an improved Fe-H2O reactive force field

2021 ◽  
pp. 152300
Author(s):  
Yun Huang ◽  
Chaowei Hu ◽  
Zigen Xiao ◽  
Ning Gao ◽  
Qingtian Wang ◽  
...  
Keyword(s):  
Force Field ◽  
Supercritical Water ◽  
Water Environment ◽  
Reactive Force ◽  
Iron Corrosion ◽  
Reactive Force Field ◽  
Insight Into

scholarly journals Investigation of a new chiral auxiliary derived chemoenzymatically from toluene: experimental and computational study

2016 ◽  
Vol 94 (10) ◽  
pp. 848-856 ◽  
Author(s):  
Ivan Šnajdr ◽  
Jordan Froese ◽  
Travis Dudding ◽  
Pavlína Horáková ◽  
Tomáš Hudlický
Keyword(s):  
Monte Carlo ◽  
Force Field ◽  
Spectral Data ◽  
Computational Study ◽  
Enantiomeric Excess ◽  
Diels Alder ◽  
Chiral Auxiliary ◽  
Asymmetric Induction ◽  
Low Levels ◽  
Insight Into

A tricyclic chiral auxiliary, prepared from the enzymatically derived cis-arene dihydrodiol metabolite of toluene, was investigated as a means of asymmetric induction in several different reactions. The auxiliary was converted to an oxaziridine, and its utility in hydroxylation, providing low levels of enantiomeric excess, was compared with that of Davis’s oxaziridine. Insight into the origin of stereoinduction in this reaction is provided and is based on computational Monte Carlo Multiple Minimum (MCMM) searches using the OPLS3 force field. The use of the auxiliary group in the alkylation of appended esters proved disappointing. Diels-Alder cycloaddition of an acrylate, derived from the auxiliary group, with cyclohexadiene furnished a mixture of diastereomeric adducts in essentially equal amounts. The adducts were separated and the corresponding enantiomeric residues were isolated with good enantiomeric excess. Evidence of reasonable levels of asymmetric induction in the above processes was lacking. Experimental and spectral data are provided for all key compounds.

scholarly journals Interview: An insight into cutting-edge tuberculosis vaccine research

Immunotherapy ◽  
2013 ◽  
Vol 5 (8) ◽  
pp. 799-801
Author(s):  
Else Marie Agger
Keyword(s):  
Cutting Edge ◽  
Vaccine Research ◽  
Insight Into

Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO2/Al2O3 Electrodes of Lithium Ion Batteries: ReaxFF Reactive Force Field Modeling

2016 ◽  
Vol 120 (13) ◽  
pp. 2114-2127 ◽  
Author(s):  
Alireza Ostadhossein ◽  
Sung-Yup Kim ◽  
Ekin D. Cubuk ◽  
Yue Qi ◽  
Adri C. T. van Duin
Keyword(s):  
Force Field ◽  
Lithium Ion Batteries ◽  
Diffusion Mechanism ◽  
Lithium Ion ◽  
Reactive Force ◽  
Lithium Storage ◽  
Field Modeling ◽  
Reaxff Reactive Force Field ◽  
And Diffusion ◽  
Insight Into

Insight into the structural and electronic nature of chemically exfoliated molybdenum disulfide nanosheets in aqueous dispersions

2018 ◽  
Vol 47 (9) ◽  
pp. 3014-3021 ◽  
Author(s):  
Leanddas Nurdiwijayanto ◽  
Renzhi Ma ◽  
Nobuyuki Sakai ◽  
Takayoshi Sasaki
Keyword(s):  
Molybdenum Disulfide ◽  
Chemical Nature ◽  
Structural Evolution ◽  
Ambient Air ◽  
Aqueous Dispersions ◽  
Electronic Nature ◽  
Molybdenum Disulfide Nanosheets ◽  
Insight Into

Chemically exfoliated MoS2nanosheets undergo a reoxidation process when storing the dispersion in ambient air, the chemical nature of which can be monitored from the structural evolution of the restacked nanosheets.

scholarly journals A force field for tricalcium aluminate to characterize surface properties, initial hydration, and organically modified interfaces in atomic resolution

2014 ◽  
Vol 43 (27) ◽  
pp. 10602-10616 ◽  
Author(s):  
Ratan K. Mishra ◽  
Lucia Fernández-Carrasco ◽  
Robert J. Flatt ◽  
Hendrik Heinz
Keyword(s):  
Force Field ◽  
Surface Properties ◽  
Surface Forces ◽  
Atomic Resolution ◽  
Molecular Adsorption ◽  
Hydration Reaction ◽  
Tricalcium Aluminate ◽  
Organically Modified ◽  
Insight Into

A force field for tricalcium aluminate is presented, validated, and applied to generate insight into surface forces, the hydration reaction, and molecular adsorption that remains elusive from experiment.

Insight into the Molecular Mechanisms of Protein Stabilizing Osmolytes from Global Force-Field Variations

2013 ◽  
Vol 117 (28) ◽  
pp. 8310-8321 ◽  
Author(s):  
Emanuel Schneck ◽  
Dominik Horinek ◽  
Roland R. Netz
Keyword(s):  
Force Field ◽  
Molecular Mechanisms ◽  
Global Force ◽  
Insight Into
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