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23 results on '"Cruz-Chu, Eduardo R."'

5. Sustaining dry surfaces under water

Author

Jones, Paul R., Hao, Xiuqing, Cruz-Chu, Eduardo R., Rykaczewski, Konrad, Nandy, Krishanu, Schutzius, Thomas M., Varanasi, Kripa K., Megaridis, Constantine M., Walther, Jens H., Koumoutsakos, Petros, Espinosa, Horacio D., and Patankar, Neelesh A.

Subjects
Condensed Matter - Soft Condensed Matter, Condensed Matter - Materials Science
Abstract

Rough surfaces immersed under water remain practically dry if the liquid-solid contact is on roughness peaks, while the roughness valleys are filled with gas. Mechanisms that prevent water from invading the valleys are well studied. However, to remain practically dry under water, additional mechanisms need consideration. This is because trapped gas (e.g. air) in the roughness valleys can dissolve into the water pool, leading to invasion. Additionally, water vapor can also occupy the roughness valleys of immersed surfaces. If water vapor condenses, that too leads to invasion. These effects have not been investigated, and are critically important to maintain surfaces dry under water. In this work, we identify the critical roughness scale below which it is possible to sustain the vapor phase of water and/or trapped gases in roughness valleys - thus keeping the immersed surface dry. Theoretical predictions are consistent with molecular dynamics simulations and experiments., Comment: Manuscript: 19 pages, 4 figures, 1 table. Supplementary Information: 20 pages; 10 figures, 2 tables

Published
2014
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7. Membrane Based Water Treatment: Insight from Molecular Dynamics Simulations

Author

Majidi, S., Erfan-Niya, H., Azamat, J., Ziaei, S., Cruz-Chu, Eduardo R., and Walther, J. H.

Subjects
filtration, wastewater treatment, desalination, molecular dynamics simulation, Membrane
Abstract

The global demand for clean and potable water continuously increased due to expanding population and pollution. Water contamination by anionic compounds, heavy metals, and other pollutants is growing globally and needs to be investigated to find proper strategies leading to improve water quality and reduce water scarcity. Several processes have been used to purify and renew water, but they each have limitations. Processes using membranes for water purification are promising. They found uses for environmental applications as molecular filters. This review aims to show the performance of molecular dynamics (MD) simulations in membrane technologies to increase the knowledge of membrane-based water purification purposes. Through MD simulations, dynamic and static features of membrane separation systems can be evaluated on the atomic scale. This paper reviews recent developments in membrane-based wastewater treatment giving insights obtained from MD simulations. Also, the basics of MD, properties, mechanisms, and its limitations were discussed.

Published
2022

8. Water-silica force field for simulating nanodevices

Author

Cruz-Chu, Eduardo R., Aksimentiev, Aleksei, and Schulten, Klaus

Subjects
Nanotechnology -- Research, Molecular dynamics -- Research, Water -- Chemical properties, Water -- Structure, Silica -- Chemical properties, Silica -- Structure, Chemicals, plastics and rubber industries
Abstract

A force field for amorphous silica surfaces based on their macroscopic wetting properties that is compatible with the CHARMM force field and TIP3P water model is developed using molecular dynamics (MD) simulation to study the behavior of biomolecules interacting with silica. Results reveal that minute modeling of the amorphous surface is critical for MD studies, since the particular arrangement of surface atoms controls sensitively electrostatic interactions between silica and water.

Published
2006

9. Dynamic influences on a high-affinity, high-specificity interaction involving the c-terminal SH3 domain of p67 (super phox)

Author

Dutta, Kaushik, Huanhuan, Shi, Cruz-Chu, Eduardo R., Kami, Keiichiro, and Ghose, Ranajeet

Subjects
Peptide hormones -- Research, Homology (Biology) -- Research, Genetic research, Biological sciences, Chemistry
Abstract

The backbone dynamics of the C-terminal Src homology 3 (SH3) domain of p67 (super phox), p67 (super phox)SH3(C), in complex with a 32-residue high-affinity (Kd=24nM) peptide, Pf, from the C-terminal region of p47 (super phox) is analyzed. The dynamics features are compared with those in the high-affinity, highly specific interaction between the SH3 domain of C-terminal Src kinase (Csk-SH3) and a proline-rich peptide from proline-enriched phosphate (PEP).

Published
2004

11. Sustaining dry surfaces under water

Author

Massachusetts Institute of Technology. Department of Mechanical Engineering, Varanasi, Kripa K., Jones, Paul R., Hao, Xiuqing, Cruz-Chu, Eduardo R., Rykaczewski, Konrad, Nandy, Krishanu, Schutzius, Thomas M., Megaridis, Constantine M., Walther, Jens H., Koumoutsakos, Petros, Espinosa, Horacio D., Patankar, Neelesh A., Massachusetts Institute of Technology. Department of Mechanical Engineering, Varanasi, Kripa K., Jones, Paul R., Hao, Xiuqing, Cruz-Chu, Eduardo R., Rykaczewski, Konrad, Nandy, Krishanu, Schutzius, Thomas M., Megaridis, Constantine M., Walther, Jens H., Koumoutsakos, Petros, Espinosa, Horacio D., and Patankar, Neelesh A.

Abstract

Rough surfaces immersed under water remain practically dry if the liquid-solid contact is on roughness peaks, while the roughness valleys are filled with gas. Mechanisms that prevent water from invading the valleys are well studied. However, to remain practically dry under water, additional mechanisms need consideration. This is because trapped gas (e.g. air) in the roughness valleys can dissolve into the water pool, leading to invasion. Additionally, water vapor can also occupy the roughness valleys of immersed surfaces. If water vapor condenses, that too leads to invasion. These effects have not been investigated, and are critically important to maintain surfaces dry under water. In this work, we identify the critical roughness scale, below which it is possible to sustain the vapor phase of water and/or trapped gases in roughness valleys – thus keeping the immersed surface dry. Theoretical predictions are consistent with molecular dynamics simulations and experiments.

Published
2015

12. Sustaining dry surfaces under water

Author

Jones, Paul R., Hao, Xiuqing, Cruz-Chu, Eduardo R., Rykaczewski, Konrad, Nandy, Krishanu, Schutzius, Thomas M., Varanasi, Kripa K., Megaridis, Constantine M., Walther, Jens Honore, Koumoutsakos, Petros, Espinosa, Horacio D., Patankar, Neelesh, Jones, Paul R., Hao, Xiuqing, Cruz-Chu, Eduardo R., Rykaczewski, Konrad, Nandy, Krishanu, Schutzius, Thomas M., Varanasi, Kripa K., Megaridis, Constantine M., Walther, Jens Honore, Koumoutsakos, Petros, Espinosa, Horacio D., and Patankar, Neelesh

Abstract

Rough surfaces immersed under water remain practically dry if the liquid-solid contact is on roughness peaks, while the roughness valleys are filled with gas. Mechanisms that prevent water from invading the valleys are well studied. However, to remain practically dry under water, additional mechanisms need consideration. This is because trapped gas (e.g. air) in the roughness valleys can dissolve into the water pool, leading to invasion. Additionally, water vapor can also occupy the roughness valleys of immersed surfaces. If water vapor condenses, that too leads to invasion. These effects have not been investigated, and are critically important to maintain surfaces dry under water.In this work, we identify the critical roughness scale, below which it is possible to sustain the vapor phase of water and/or trapped gases in roughness valleys – thus keeping the immersed surface dry. Theoretical predictions are consistent with molecular dynamics simulations and experiments.

Published
2015

13. Sustaining dry surfaces under water

Author

Jones, Paul R., primary, Hao, Xiuqing, additional, Cruz-Chu, Eduardo R., additional, Rykaczewski, Konrad, additional, Nandy, Krishanu, additional, Schutzius, Thomas M., additional, Varanasi, Kripa K., additional, Megaridis, Constantine M., additional, Walther, Jens H., additional, Koumoutsakos, Petros, additional, Espinosa, Horacio D., additional, and Patankar, Neelesh A., additional

Published
2015
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23. Dynamic Influences on a High-Affinity, High-Specificity Interaction Involving the C-Terminal SH3 Domain of p67phox.

Author

Dutta, Kaushik, Shi, Huanhuan, Cruz-Chu, Eduardo R., Kami, Keiichiro, and Ghose, Ranajeet

Subjects
*PEPTIDES, *PROTEINS, *PROLINE, *PHOSPHATASES, *BIOMOLECULES, *ORGANIC compounds
Abstract

An analysis of the backbone dynamics of the C-terminal Src homology 3 (SH3) domain of p67phoxSH3(C), in complex with a 32-residue high-affinity (Kd = 24 nM) peptide, Pf, from the C-terminal region of p47phox is presented. This paper represents the first detailed analysis of the backbone dynamics and the ligand-induced changes therein of a high-affinity, high-specificity interaction involving an SH3 domain. The dynamic features are compared with those in the high-affinity, highly specific interaction between the SH3 domain of C-terminal Src kinase (Csk-SH3) and a proline-rich peptide from proline-enriched phosphatase (PEP). Both systems share common dynamic features especially in the canonical PxxP motif recognition surface where slow micro- to millisecond time scale dynamics persist on complex formation especially in several residues that are implicated in ligand recognition and in stabilizing the SH3 fold. These residues are highly conserved in SH3 domains. Ile505, which lies outside the PxxP recognition motif on p67phoxSH3(C) and is key in conferring high specificity to the p67phoxSH3(C)/Pf interaction, becomes more disordered upon complex formation. This behavior is similar to that seen in the residues that constitute the specificity surface in Csk-SH3. [ABSTRACT FROM AUTHOR]

Published
2004
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