MD simulation on the nonfouling mechanism of PTMAO at molecular level

Slides:

Advertisements

Similar presentations

Fig. 2 Transport properties of a BP transistor at low temperature.

Advertisements

Fig. 2 2D-IR spectroscopy on liquid ZnPa under dry conditions.

Fig. 4 Ballistic simulation of BP FETs.

Fig. 2 Global production, use, and fate of polymer resins, synthetic fibers, and additives (1950 to 2015; in million metric tons). Global production, use,

Fig. 2 CFD results. CFD results. Results of CFD simulations in horizontal (left column) and vertical (right column) cross-sections. All models oriented.

Vibrational spectra of medieval human bones (Leopoli-Cencelle, Italy)

Fig. 5 Thermal conductivity of n-type ZrCoBi-based half-Heuslers.

Fig. 1 Evolution of magnetic field lines around a foreshock bubble in the GSE-XY plane (z = 0): Results of a hybrid simulation. Evolution of magnetic field.

Fig. 1 Map of water stress and shale plays.

Fig. 1 NP-free Ch-CNC droplets.

Fig. 3 Electron PSD in various regions.

Fig. 4 Complete separation of water and solute after stable and efficient solar evaporation. Complete separation of water and solute after stable and efficient.

Fig. 4 Morphogenesis in the Ch-CNC host droplets and NP assemblies.

Fig. 4 Resynthesized complex boronic acid derivatives based on different scaffolds on a millimole scale and corresponding yields. Resynthesized complex.

HT synthesis of boronic acids using the building block approach

Fig. 6 Comparison of properties of water models.

Fig. 1 Mean and median RCR (Relative Citation Ratio) of Roadmap Epigenomics Program research articles for each year. Mean and median RCR (Relative Citation.

Fig. 2 Influence of the Roadmap Epigenomics Program on the field of epigenomics research. Influence of the Roadmap Epigenomics Program on the field of.

Fig. 3 Glucose- and structure-dependent insulin release.

Fig. 2 Stratigraphic profile of the Area 15 excavation block showing the diagnostic cultural materials and components alongside the stratigraphic sequence.

Fig. 3 Rotation experiment, setup.

Fig. 1 Product lifetime distributions for the eight industrial use sectors plotted as log-normal probability distribution functions (PDF). Product lifetime.

Fig. 5 Structural photocycle for DmCry.

Fig. 1 Distribution of total and fake news shares.

Fig. 3 Forward model. Forward model. Summary of the resampled Monte Carlo simulations shown as histograms for epoch 1 (red), epoch 2 (green), and epoch.

Fig. 3 Photon number statistics resulting from Fock state |l, S − l〉 interference. Photon number statistics resulting from Fock state |l, S − l〉 interference.

Fig. 1 The illustration of discontinuous hydrogen bonding chains in FJU-23-H2O. The illustration of discontinuous hydrogen bonding chains in FJU-23-H2O.

Fig. 2 2D QWs of different propagation lengths.

Electronic structure of the oligomer (n = 8) at the UB3LYP/6-31G

Fig. 2 EUV TG signal. EUV TG signal. Black lines in (A), (B), and (C) are the EUV TG signals from Si3N4 membranes at LTG = 110, 85, and 28 nm, respectively,

Fig. 4 EUV TG signal from Si.

Fig. 4 DFT ωB97x/def2-TZVPP atomic charges on the sulfur atom of substituted thioaldehyde and AIMNet prediction with a different number of iterative passes.

Fig. 3 Water state in the h-LAH.

Fig. 3 ET dynamics on the control and treatment watersheds during the pretreatment and treatment periods. ET dynamics on the control and treatment watersheds.

Fig. 1 Histograms of the number of first messages received by men and women in each of our four cities. Histograms of the number of first messages received.

Fig. 5 Schematic phase diagrams of Ising spin systems and Mott transition systems. Schematic phase diagrams of Ising spin systems and Mott transition systems.

Fig. 4 OER performance of ACoO3 (A = Ca, Sr) in alkaline solutions with different pH. OER performance of ACoO3 (A = Ca, Sr) in alkaline solutions with.

Fig. 1 Average contribution (million metric tons) of seafood-producing sectors, 2009–2014. Average contribution (million metric tons) of seafood-producing.

Fig. 3 GIWAXS pattern of perovskite films with varied ligands.

Fig. 4 The mechanical performances of thermally stable click-ionogels.

Fig. 4 Evolution of fraction of sickled RBCs under hypoxia.

Fig. 2 Magnetic properties of FGT/Pt bilayer.

Fig. 3 Characterization of the current-induced effective fields.

Fig. 3 Production of protein and Fe(II) at the end of growth correlated with increasing concentrations of ferrihydrite in the media that contained 0.2.

Fig. 2 Schematic drawings of Göbekli Tepe skulls.

Fig. 4 SPICE simulation of stochasticity.

Fig. 4 Reactive MD simulation showing the origins of chemical and physical effects on friction. Reactive MD simulation showing the origins of chemical.

Fig. 5 Comparison of the liquid products generated from photocatalytic CO2 reduction reactions (CO2RR) and CO reduction reactions (CORR) on two catalysts.

Fig. 1 Location of the Jirzankal Cemetery.

Fig. 4 CO2 emission changes triggered by the JJJ clean air policy.

Fig. 5 Potential-energy energy profiles of 1-HAQ.

Fig. 4 Next-generation MOF with increased productivity.

Fig. 3 Maximal energy intake.

Fig. 2 Mean field results. Mean field results. (A) Solutions P(x) to Eq. 4 for a range of T and wc = (B) Modulus ∣pk∣ of order parameters versus.

Fig. 2 Comparison of the observed DRs and the estimates by the VR model and FL. Comparison of the observed DRs and the estimates by the VR model and FL.

Fig. 4 The relationship between the total mean absolute momentum disturbance 〈∣p∣〉zB (in units of ℏ/D) and fringe visibility V. The relationship between.

Fig. 3 Comparisons of NDVI trends over the globally vegetated areas from 1982 to Comparisons of NDVI trends over the globally vegetated areas from.

Fig. 1 Schematic depiction of a paradigm for rapid and guided discovery of materials through iterative combination of ML with HiTp experimentation. Schematic.

Fig. 4 Spatial mapping of the distribution and intensity of industrial fishing catch. Spatial mapping of the distribution and intensity of industrial fishing.

Fig. 2 Latitudinal changes in the sea-ice drivers.

Fig. 5 Density plots showing the relationship between growth responses to extreme events and site-level mean precipitation from all sites (N = 1314). Density.

Fig. 3 Performance of the generative model G, with and without stack-augmented memory. Performance of the generative model G, with and without stack-augmented.

Fig. 4 Behavior of resistance peak near density nm = 5.

Fig. 2 Comparison between the different reflective metasurface proposals when θi = 0° and θr = 70°. Comparison between the different reflective metasurface.

The combined signal spectra of PSD for protons and helium nuclei

Distribution of applications from AA/B scientists across topics

Fig. 3 Rubbery strain, pressure, and temperature sensors.

Fig. 3 Calculated electronic structure of ZrCoBi.

Fig. 6 Schematic illustration of the decreased conformational stability in the N92I mutant and its activation mechanism. Schematic illustration of the.

Fig. 3 Evaluation of PTMAO immunogenicity.

Presentation transcript:

Fig. 5 MD simulation on the nonfouling mechanism of PTMAO at molecular level. MD simulation on the nonfouling mechanism of PTMAO at molecular level. (A) The probability distributions for the number of hydrogen bonds, NHB, between water and the TMAO oxygen (blue line), water and the PTMAO oxygen (blue dashed line), and water and each OEG oxygen (orange line). (B) Autocorrelation function for τHB, CHB(t), for water-TMAO oxygen (blue line), water-PTMAO oxygen (blue dashed line), water-OEG oxygen (orange line), and water-water hydrogen bonds (black dashed line). (C) RDF of water oxygen with respect to O (red), N (blue), and C (gray) atoms of TMAO. (D) Snapshot of aqueous TMAO with opaque and semitransparent water corresponding to the first shoulder and main peak in the RDF of water oxygen with respect to N atoms of TMAO, respectively. (E) Snapshot of PTMAO in aqueous solution, highlighting the tightly bound waters near two of the TMAO headgroup. Bowen Li et al. Sci Adv 2019;5:eaaw9562 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).