The application of the CSB to the prediction of single step reactions and reaction pathways

AbstractApplications of the CSB (Common-Sense Builder) system for the logic-oriented and knowledge-assisted simulation of chemical reaction courses are described. We present the possibility of using the CSB for two ways of reaction simulation, i.e., as a multi-step process or as single step procedure. Results of the first simulation type are given to predict the course, and to model reaction mechanism. The second one is capable of complex chemical transformations such as multi-component and cascade reactions to generate structurally diverse products for combinatorial chemistry. In several experiments performed, we analyze the capabilities and limitations of the CSB modules and controlling tools for the examination and selective generation of solutions.

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Infrequent Metadynamics Study of Rare-event Electrostatic Channeling

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01304a ◽

2021 ◽

Author(s):

Yan Xie ◽

Scott Calabrese Barton

Keyword(s):

Rare Event ◽

Cascade Reactions ◽

Single Step ◽

Chemical Transformations ◽

Transport Efficiency ◽

Multiple Chemical

The efficiency of cascade reactions, which consist of multiple chemical transformations that occur in a single step without purification steps, is limited by the transport efficiency of intermediates between adjacent...

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A simple and versatile design concept for fluorophore derivatives with intramolecular photostabilization

Nature Communications ◽

10.1038/ncomms10144 ◽

2016 ◽

Vol 7 (1) ◽

Cited By ~ 62

Author(s):

Jasper H. M. van der Velde ◽

Jens Oelerich ◽

Jingyi Huang ◽

Jochem H. Smit ◽

Atieh Aminian Jazi ◽

...

Keyword(s):

Single Molecule ◽

Unnatural Amino Acids ◽

Photophysical Properties ◽

Super Resolution ◽

Single Step ◽

General Strategy ◽

Self Healing ◽

Chemical Transformations ◽

Scaffolding Strategy ◽

Organic Fluorophore

Abstract Intramolecular photostabilization via triple-state quenching was recently revived as a tool to impart synthetic organic fluorophores with ‘self-healing’ properties. To date, utilization of such fluorophore derivatives is rare due to their elaborate multi-step synthesis. Here we present a general strategy to covalently link a synthetic organic fluorophore simultaneously to a photostabilizer and biomolecular target via unnatural amino acids. The modular approach uses commercially available starting materials and simple chemical transformations. The resulting photostabilizer–dye conjugates are based on rhodamines, carbopyronines and cyanines with excellent photophysical properties, that is, high photostability and minimal signal fluctuations. Their versatile use is demonstrated by single-step labelling of DNA, antibodies and proteins, as well as applications in single-molecule and super-resolution fluorescence microscopy. We are convinced that the presented scaffolding strategy and the improved characteristics of the conjugates in applications will trigger the broader use of intramolecular photostabilization and help to emerge this approach as a new gold standard.

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Inline Rolling Shear Alignment: Deposition and Long-Range Order of Block Polymer Templates in a Fast, Single-Step Process

ACS Applied Polymer Materials ◽

10.1021/acsapm.1c01580 ◽

2021 ◽

Author(s):

Eric R. Gottlieb ◽

Panagiotis Dimitrakellis ◽

Dionisios G. Vlachos ◽

Thomas H. Epps

Keyword(s):

Long Range ◽

Single Step ◽

Range Order ◽

Long Range Order ◽

Rolling Shear ◽

Block Polymer ◽

Step Process ◽

Shear Alignment ◽

Polymer Templates

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Single Step Process for Crystalline Ni-B Compounds

Materials ◽

10.3390/ma11071259 ◽

2018 ◽

Vol 11 (7) ◽

pp. 1259 ◽

Cited By ~ 1

Author(s):

Mahboobeh Shahbazi ◽

Henrietta Cathey ◽

Natalia Danilova ◽

Ian Mackinnon

Keyword(s):

Single Phase ◽

Single Step ◽

Transformation Mechanism ◽

Solid Reaction ◽

Step Method ◽

Step Process ◽

Pressure Time ◽

Autogenous Pressure ◽

Higher Temperature ◽

High Yields

Crystalline Ni2B, Ni3B, and Ni4B3 are synthesized by a single-step method using autogenous pressure from the reaction of NaBH4 and Ni precursors. The effect of reaction temperature, pressure, time, and starting materials on the composition of synthesized products, particle morphologies, and magnetic properties is demonstrated. High yields of Ni2B (>98%) are achieved at 2.3–3.4 MPa and ~670 °C over five hours. Crystalline Ni3B or Ni4B3 form in conjunction with Ni2B at higher temperature or higher autogenous pressure in proportions influenced by the ratios of initial reactants. For the same starting ratios of reactants, a longer reaction time or higher pressure shifts equilibria to lower yields of Ni2B. Using this approach, yields of ~88% Ni4B3 (single phase orthorhombic) and ~72% Ni3B are obtained for conditions 1.9 MPa < Pmax < 4.9 MPa and 670 °C < Tmax < 725 °C. Gas-solid reaction is the dominant transformation mechanism that results in formation of Ni2B at lower temperatures than conventional solid-state methods.

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Generation of Chemical Transformations: Reaction Pathways Prediction and Synthesis Design

Statistical Modelling of Molecular Descriptors in QSAR/QSPR ◽

10.1002/9783527645121.ch15 ◽

2012 ◽

pp. 393-425 ◽

Cited By ~ 1

Author(s):

Grażna Nowak ◽

Grzegorz Fic

Keyword(s):

Reaction Pathways ◽

Chemical Transformations ◽

Synthesis Design

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Multiple Boris solvers for particle-in-cell (PIC) simulation

10.5194/egusphere-egu21-9368 ◽

2021 ◽

Author(s):

Seiji Zenitani ◽

Tsunehiko Kato

Keyword(s):

Plasma Physics ◽

Particle Motion ◽

Charged Particles ◽

Single Step ◽

Pic Simulation ◽

Particle In Cell ◽

Step Procedure ◽

Cell Simulation ◽

Continuous Demand

<div> <div> <div> <p>&#160;Particle-in-cell (PIC) simulation has long been used in theoretical plasma physics. In PIC simulation, the Boris solver is the de-facto standard for solving particle motion, and it has been used over a half century. Meanwhile, there is a continuous demand for better particle solvers. In this contribution, we introduce a family of Boris-type schemes for integrating the motion of charged particles. We call the new solvers the multiple Boris solvers. The new solvers essentially repeat the standard two-step procedure multiple times in the Lorentz-force part, and we derive a single-step form for arbitrary subcycle number <em>n</em>. The new solvers give <em>n<sup>2</sup></em> times smaller errors, allow larger timesteps, but they are computationally affordable for moderate <em>n</em>. The multiple Boris solvers also reduce a numerical error in long-term plasma motion in a relativistic magnetized flow.</p> </div> </div> </div><p>Reference:</p><ul><li>S. Zenitani & T. N. Kato, <em>Multiple Boris integrators for particle-in-cell simulation</em>, Comput. Phys. Commun. <strong>247</strong>, 106954, doi:10.1016/j.cpc.2019.106954 (2020)</li> </ul>

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The Process of Interpretation

Psychodynamic Therapy Techniques ◽

10.1093/med-psych/9780190676278.003.0013 ◽

2019 ◽

pp. 152-176 ◽

Cited By ~ 1

Author(s):

Brian A. Sharpless

Keyword(s):

Positive Outcome ◽

Clinical Vignette ◽

The Unconscious ◽

Step Process ◽

Therapy Approach ◽

Expressive Therapy ◽

Step Procedure ◽

Potential Risks ◽

And Behaviors

Interpretations are efforts by the therapist to connect conscious (or preconscious) feelings, thoughts, and behaviors (e.g., symptoms) to the unconscious materials that gave rise to them. Interpretations may consist of therapist observations or the presentation of a hypothesis that goes beyond what the patient already knows. Interpretations are often considered to be the epitome of the expressive therapy approach and, when done well, have been empirically linked to a positive outcome. Unfortunately, many beginning therapists are reluctant to use interpretations due to their complexity. Therefore, this chapter describes a clear, six-step procedure for generating psychodynamic interpretations and presenting them to patients. It also includes a list of questions for therapists to answer as they organize patient material. The chapter concludes with a lengthy clinical vignette following the six-step process and a discussion of the potential risks and rewards of interpretation.

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Safety of Single Stage Revision Laparoscopic Sleeve Gastrectomy Compared to Laparoscopic Roux-Y Gastric Bypass after Failed Gastric Banding

Obesity Surgery ◽

10.1007/s11695-020-04975-6 ◽

2020 ◽

Author(s):

Michał Janik ◽

Christopher Ibikunle ◽

Ahad Khan ◽

Amir H. Aryaie

Keyword(s):

Gastric Bypass ◽

Sleeve Gastrectomy ◽

Gastric Banding ◽

Laparoscopic Sleeve Gastrectomy ◽

Revisional Surgery ◽

Perioperative Complications ◽

Single Step ◽

Single Stage ◽

Step Procedure ◽

User File

Abstract Background Reoperation, after failed gastric banding, is a controversial topic. A common approach is band removal with conversion to laparoscopic Roux-Y gastric bypass (LRYGB) or laparoscopic sleeve gastrectomy (LSG) in a single-step procedure. Objective This study aimed to assess the safety of revisional surgery to LSG compared to LRYGB after failed laparoscopic adjustable gastric banding (LAGB) based on MBSAQIP Participant User File from 2015 to 2018. Methods Patients who underwent a one-stage conversion of LAGB to LSG (Conv-LSG) or LRYGB (Conv-LRYGB) were identified in the MBSAQIP PUF from 2015 to 2017. Conv-LRYGB cases were matched (1:1) with Conv-LSG patients using propensity scoring to control for potential confounding. The primary outcome was all-cause mortality. Results A total of 9974 patients (4987 matched pairs) were included in the study. Conv-LRYGB, as compared with conv-SG, was associated with a similar risk of mortality (0.02% vs. 0.06%; relative risk [RR], 0.33; 95% confidence interval [CI], 0.03 to 3.20, p = 0.32). Conversion to LRYGB increased the risk for readmission (6.16% vs. 3.77%; RR, 1.63; 95%CI, 1.37 to 1.94, p < 0.01); reoperation (2.15% vs. 1.36%; RR, 1.57; 95%CI, 1.17 to 2.12, p = <0.01); leak (1.76% vs. 1.02%; RR, 1.57; 95%CI, 1.72 to 2.42, p < 0.01); and bleeding (1.66% vs. 1.00%; RR, 1.66; 95%CI, 1.7 to 2.34, p < 0.01). Conclusions The study shows that single-stage LRYGB and LSG as revisional surgery after gastric banding, are safe in the 30-day observation with an acceptable complication rate and low mortality. However, conversion to LRYGB increased the risk of perioperative complications.

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