Coupling Molecular Dynamics and Deep Learning to Mine Protein Conformational Space.
Sign Up to like & getrecommendations! Published in 2019 at "Structure"
DOI: 10.1016/j.str.2019.03.018
Abstract: Flexibility is often a key determinant of protein function. To elucidate the link between their molecular structure and role in an organism, computational techniques such as molecular dynamics can be leveraged to characterize their conformational… read more here.
Keywords: space; molecular dynamics; coupling molecular; dynamics deep ... See more keywords
An Integrated Workflow to Predict Macro-scale Transport Properties in Gas Shales by Coupling Molecular Dynamics Simulation with Lattice Boltzmann Method
Sign Up to like & getrecommendations! Published in 2017 at "Microscopy and Microanalysis"
DOI: 10.1017/s1431927617011291
Abstract: It is well known that shale formations exhibit multi-scale geological features such as nano-pores in formation matrix and natural fractures at multiple length scales [1]. The key challenge in unconventional reservoir simulations thus is how… read more here.
Keywords: coupling molecular; transport properties; gas shales; scale ... See more keywords
Coupling Molecular-Scale Spectroscopy with Stable Isotope Analyses to Investigate the Effect of Si on the Mechanisms of Zn-Al LDH Formation on Al Oxide.
Sign Up to like & getrecommendations! Published in 2022 at "Environmental science & technology"
DOI: 10.1021/acs.est.2c05140
Abstract: While silicate has been known to affect metal sorption on mineral surfaces, the mechanisms remain poorly understood. We investigated the effects of silicate on Zn sorption onto Al oxide at pH 7.5 and elucidated the… read more here.
Keywords: spectroscopy stable; stable isotope; spectroscopy; formation ... See more keywords
Resonance Coupling between Molecular Excitons and Nonradiating Anapole Modes in Silicon Nanodisk-J-Aggregate Heterostructures
Sign Up to like & getrecommendations! Published in 2018 at "ACS Photonics"
DOI: 10.1021/acsphotonics.7b01598
Abstract: The nonradiating nature of anapole modes owing to the compositions of electric and toroidal dipole moments makes them distinct from conversional radiative resonances, and they have been suggested for the design of nanophotonic devices such… read more here.
Keywords: coupling molecular; silicon nanodisk; molecular excitons; resonance coupling ... See more keywords
Mean-field model of boomerang nematic liquid crystals with diminished coupling of molecular uniaxial and biaxial susceptibilities.
Sign Up to like & getrecommendations! Published in 2019 at "Physical review. E"
DOI: 10.1103/physreve.99.062703
Abstract: The mean-field theory approach has been applied to the boomerang type particles from P. I. C. Teixeira, A. Masters, and B. Mulder [Mol. Cryst. Liq. Cryst. 323, 167 (1998)MCLCE91058-725X10.1080/10587259808048440] but with diminished strength of the interaction coefficient… read more here.
Keywords: coupling molecular; uniaxial biaxial; biaxial susceptibilities; molecular uniaxial ... See more keywords