Refinement of NMR Structures Using Implicit Solvent and Advanced Sampling Techniques

2004 ◽  
Vol 126 (49) ◽  
pp. 16038-16047 ◽  
Author(s):  
Jianhan Chen ◽  
Wonpil Im ◽  
Charles L. Brooks
Keyword(s):  
Implicit Solvent ◽  
Sampling Techniques ◽  
Nmr Structures ◽  
Advanced Sampling

Advanced sampling techniques for hand-held FT-IR instrumentation

2013 ◽  
Author(s):  
Josep Arnó ◽  
Michael Frunzi ◽  
Chris Weber ◽  
Dustin Levy
Keyword(s):  
Sampling Techniques ◽  
Advanced Sampling ◽  
Ft Ir ◽  
Ir Instrumentation

scholarly journals Pathways to dewetting in hydrophobic confinement

2015 ◽  
Vol 112 (27) ◽  
pp. 8181-8186 ◽  
Author(s):  
Richard C. Remsing ◽  
Erte Xi ◽  
Srivathsan Vembanur ◽  
Sumit Sharma ◽  
Pablo G. Debenedetti ◽  
...  
Keyword(s):  
Density Fluctuations ◽  
Sampling Techniques ◽  
Water Density ◽  
Hydrophobic Surfaces ◽  
Macroscopic Theory ◽  
Advanced Sampling ◽  
Gaussian Statistics ◽  
Kinetics Of ◽  
Peculiar Nature ◽  
Kinetic Barriers

Liquid water can become metastable with respect to its vapor in hydrophobic confinement. The resulting dewetting transitions are often impeded by large kinetic barriers. According to macroscopic theory, such barriers arise from the free energy required to nucleate a critical vapor tube that spans the region between two hydrophobic surfaces—tubes with smaller radii collapse, whereas larger ones grow to dry the entire confined region. Using extensive molecular simulations of water between two nanoscopic hydrophobic surfaces, in conjunction with advanced sampling techniques, here we show that for intersurface separations that thermodynamically favor dewetting, the barrier to dewetting does not correspond to the formation of a (classical) critical vapor tube. Instead, it corresponds to an abrupt transition from an isolated cavity adjacent to one of the confining surfaces to a gap-spanning vapor tube that is already larger than the critical vapor tube anticipated by macroscopic theory. Correspondingly, the barrier to dewetting is also smaller than the classical expectation. We show that the peculiar nature of water density fluctuations adjacent to extended hydrophobic surfaces—namely, the enhanced likelihood of observing low-density fluctuations relative to Gaussian statistics—facilitates this nonclassical behavior. By stabilizing isolated cavities relative to vapor tubes, enhanced water density fluctuations thus stabilize novel pathways, which circumvent the classical barriers and offer diminished resistance to dewetting. Our results thus suggest a key role for fluctuations in speeding up the kinetics of numerous phenomena ranging from Cassie–Wenzel transitions on superhydrophobic surfaces, to hydrophobically driven biomolecular folding and assembly.

scholarly journals ExTASY: Scalable and flexible coupling of MD simulations and advanced sampling techniques

2016 ◽  
Author(s):  
Vivekanandan Balasubramanian ◽  
Iain Bethune ◽  
Ardita Shkurti ◽  
Elena Breitmoser ◽  
Eugen Hruska ◽  
...  
Keyword(s):  
Md Simulations ◽  
Sampling Techniques ◽  
Flexible Coupling ◽  
Advanced Sampling

scholarly journals Near Field Antenna Measurement Sampling Strategies: From Linear to Nonlinear Interpolation

Electronics ◽  
2018 ◽  
Vol 7 (10) ◽  
pp. 257 ◽  
Author(s):  
Marco Migliore
Keyword(s):  
Theoretical Basis ◽  
Sampling Method ◽  
Review Paper ◽  
Near Field ◽  
Field Measurements ◽  
Sampling Techniques ◽  
Sampling Strategies ◽  
Antenna Measurement ◽  
Advantages And Disadvantages ◽  
Advanced Sampling

The aim of this review paper is to discuss some of the advanced sampling techniques proposed in the last decade in the framework of planar near-field measurements, clarifying the theoretical basis of the different techniques, and showing the advantages in terms of number of measurements. Instead of discussing the details of the techniques, the attention is focused on their theoretical bases to give a gentle introduction to the techniques. For each sampling method, examples on a liner array are discussed to clarify the advantages and disadvantages of the method.

scholarly journals Code interoperability extends the scope of quantum simulations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Marco Govoni ◽  
Jonathan Whitmer ◽  
Juan de Pablo ◽  
Francois Gygi ◽  
Giulia Galli
Keyword(s):  
Quantum Information ◽  
First Principles ◽  
Information Science ◽  
Spectroscopic Characterization ◽  
Sampling Techniques ◽  
Quantum Information Science ◽  
Quantum Simulations ◽  
Advanced Sampling ◽  
Characterization Of Materials

AbstractThe functionality of many materials is critically dependent on the integration of dissimilar components and on the interfaces that arise between them. The description of such heterogeneous components requires the development and deployment of first principles methods, coupled to appropriate dynamical descriptions of matter and advanced sampling techniques, in order to capture all the relevant length and time scales of importance to the materials’ performance. It is thus essential to build simple, streamlined computational schemes for the prediction and design of multiple properties of broad classes of materials, by developing interoperable codes which can be efficiently coupled to each other to perform complex tasks. We discuss the use of interoperable codes to simulate the structural and spectroscopic characterization of materials, including chemical reactions for catalysis, the description of defects for quantum information science, and heat and charge transport.

Handling Imbalanced Data for Real-Time Crash Prediction: Application of Boosting and Sampling Techniques

2021 ◽  
Vol 147 (3) ◽  
pp. 04020165
Author(s):  
Amin Ariannezhad ◽  
Abolfazl Karimpour ◽  
Xiao Qin ◽  
Yao-Jan Wu ◽  
Yasamin Salmani
Keyword(s):  
Real Time ◽  
Imbalanced Data ◽  
Sampling Techniques ◽  
Crash Prediction
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