Noah Kastelowitz

All Publications

• Predicting Adverse Cardiac Events After Radiotherapy for Locally Advanced Non-Small Cell Lung Cancer. JACC. CardioOncology No, H. J., Guo, F. B., Park, N. J., Kastelowitz, N., Rhee, J. W., Clark, D. E., Chin, A. L., Vitzthum, L. K., Horst, K. C., Moding, E. J., Loo, B. W., Diehn, M., Binkley, M. S. 2023; 5 (6): 775-787

  Abstract

  Radiotherapy may cause grade ≥3 cardiac events, necessitating a better understanding of risk factors. The potential predictive role of imaging biomarkers with radiotherapy doses for cardiac event occurrence has not been studied.The aim of this study was to establish the associations between cardiac substructure dose and coronary artery calcium (CAC) scores and cardiac event occurrence.A retrospective cohort analysis included patients with locally advanced non-small cell lung cancer treated with radiotherapy (2006-2018). Cardiac substructures, including the left anterior descending coronary artery, left main coronary artery, left circumflex coronary artery, right coronary artery, and TotalLeft (left anterior descending, left main, and left circumflex coronary arteries), were contoured. Doses were measured in 2-Gy equivalent units, and visual CAC scoring was compared with automated scoring. Grade ≥3 adverse cardiac events were recorded. Time-dependent receiver-operating characteristic modeling, the log-rank statistic, and competing-risk models were used to measure prediction performance, threshold modeling, and the cumulative incidence of cardiac events, respectively.Of the 233 eligible patients, 61.4% were men, with a median age of 68.1 years (range: 34.9-90.7 years). The median follow-up period was 73.7 months (range: 1.6-153.9 months). Following radiotherapy, 22.3% experienced cardiac events, within a median time of 21.5 months (range: 1.7-118.9 months). Visual CAC scoring showed significant correlation with automated scoring (r = 0.72; P < 0.001). In a competing-risk multivariable model, TotalLeft volume receiving 15 Gy (per 1 cc; HR: 1.38; 95% CI: 1.11-1.72; P = 0.004) and CAC score >5 (HR: 2.51; 95% CI: 1.08-5.86; P = 0.033) were independently associated with cardiac events. A model incorporating age, TotalLeft CAC (score >5), and volume receiving 15 Gy demonstrated a higher incidence of cardiac events for a high-risk group (28.9%) compared with a low-risk group (6.9%) (P < 0.001).Adverse cardiac events associated with radiation occur in more than 20% of patients undergoing thoracic radiotherapy within a median time of <2 years. The present findings provide further evidence to support significant associations between TotalLeft radiotherapy dose and cardiac events and define CAC as a predictive risk factor.

  View details for DOI 10.1016/j.jaccao.2023.08.007

  View details for PubMedID 38205000

  View details for PubMedCentralID PMC10774791

• Radiation Therapy for Primary Cutaneous Gamma Delta Lymphoma Prior to Stem Cell Transplantation. Cancer investigation Wu, Y. F., Skinner, L., Lewis, J., Khodadoust, M. S., Kim, Y. H., Kwong, B. Y., Weng, W., Hoppe, R. T., Sodji, Q., Hui, C., Kastelowitz, N., Fernandez-Pol, S., Hiniker, S. M. 2021: 1–11

  Abstract

  We present a patient with widespread PCGD-TCL of the bilateral arms and legs, who underwent radiotherapy with 34Gy in 17 fractions using circumferential VMAT and 3-D printed bolus to the 4 extremities prior to planned stem cell transplant, who was then found to have progression in the liver, lung, and skin, followed by drastic regression of all in and out-of-field lesions on imaging 1.5months later. The cause of regression may be related to a radiation-induced abscopal effect from the immunomodulatory effects of radiation, or related to immune reactivation in the setting of cessation of systemic immunosuppressive agents.

  View details for DOI 10.1080/07357907.2021.1919696

  View details for PubMedID 33899635

• Impact of Radiation Dose on Postoperative Complications in Esophageal and Gastroesophageal Junction Cancers FRONTIERS IN ONCOLOGY Kastelowitz, N., Marsh, M. D., McCarter, M., Meguid, R. A., Bhardwaj, N., Mitchell, J. D., Weyant, M. J., Scott, C., Schefter, T., Stumpf, P., Leong, S., Messersmith, W., Lieu, C., Leal, A. D., Davis, S., Purcell, W. T., Kane, M., Wani, S., Shah, R., Hammad, H., Edmundowicz, S., Goodman, K. A. 2021; 11

  View details for DOI 10.3389/fonc.2021.614640

  View details for Web of Science ID 000631855400001

• Impact of Radiation Dose on Postoperative Complications in Esophageal and Gastroesophageal Junction Cancers. Frontiers in oncology Kastelowitz, N., Marsh, M. D., McCarter, M., Meguid, R. A., Bhardwaj, N. W., Mitchell, J. D., Weyant, M. J., Scott, C., Schefter, T., Stumpf, P., Leong, S., Messersmith, W., Lieu, C., Leal, A. D., Davis, S. L., Purcell, W. T., Kane, M., Wani, S., Shah, R., Hammad, H., Edmundowicz, S., Goodman, K. A. 2021; 11: 614640

  Abstract

  Introduction: The impact of radiation prescription dose on postoperative complications during standard of care trimodality therapy for operable stage II-III esophageal and gastroesophageal junction cancers has not been established. Methods: We retrospectively reviewed 82 patients with esophageal or gastroesophageal junction cancers treated between 2004 and 2016 with neoadjuvant chemoradiation followed by resection at a single institution. Post-operative complications within 30 days were reviewed and scored using the Comprehensive Complication Index (CCI). Results were compared between patients treated with <50 Gy and ≥ 50 Gy, as well as to published CROSS study neoadjuvant chemoradiation group data (41.4 Gy). Results: Twenty-nine patients were treated with <50 Gy (range 39.6-46.8 Gy) and 53 patients were treated with ≥ 50 Gy (range 50.0-52.5 Gy) delivered using IMRT/VMAT (41%), 3D-CRT (46%), or tomotherapy IMRT (12%). Complication rates and CCI scores between our <50 Gy and ≥ 50 Gy groups were not significantly different. Assuming a normal distribution of the CROSS data, there was no significant difference in CCI scores between the CROSS study neoadjuvant chemoradiation, <50 Gy, or ≥ 50 Gy groups. Rates of pulmonary complications were greater in the CROSS group (50%) than our <50 Gy (38%) or ≥ 50 Gy (30%) groups. Conclusions: In selected esophageal and gastroesophageal junction cancer patients, radiation doses ≥ 50 Gy do not appear to increase 30 day post-operative complication rates. These findings suggest that the use of definitive doses of radiotherapy (50-50.4 Gy) in the neoadjuvant setting may not increase post-operative complications.

  View details for DOI 10.3389/fonc.2021.614640

  View details for PubMedID 33777751

  View details for PubMedCentralID PMC7987936

• Continuing Medical Student Education During the Coronavirus Disease 2019 (COVID-19) Pandemic: Development of a Virtual Radiation Oncology Clerkship. Advances in radiation oncology Pollom, E. L., Sandhu, N., Frank, J., Miller, J. A., Obeid, J., Kastelowitz, N., Panjwani, N., Soltys, S. G., Bagshaw, H. P., Donaldson, S. S., Horst, K., Beadle, B. M., Chang, D. T., Gibbs, I. 2020; 5 (4): 732–36

  Abstract

  Purpose: Our institution cancelled all in-person clerkships owing to the coronavirus disease 2019 pandemic. In response, we designed a virtual radiation oncology medical student clerkship.Methods and Materials: We convened an advisory panel to design a virtual clerkship curriculum. We implemented clerkship activities using a cloud-based learning management system, video web conferencing systems, and a telemedicine portal. Students completed assessments pre- and postclerkship to provide data to improve future versions of the clerkship.Results: The virtual clerkship spans 2 weeks and is graded pass or fail. Students attend interactive didactic sessions during the first week and participate in virtual clinic and give talks to the department during the second week. Didactic sessions include lectures, case-based discussions, treatment planning seminars, and material adapted from the Radiation Oncology Education Collaborative Study Group curriculum. Students also attend virtual departmental quality assurance rounds, cancer center seminars, and multidisciplinary tumor boards. The enrollment cap was met during the first virtual clerkship period (April 27 through May 8, 2020), with a total of 12 students enrolling.Conclusions: Our virtual clerkship can increase student exposure and engagement in radiation oncology. Data on clerkship outcomes are forthcoming.

  View details for DOI 10.1016/j.adro.2020.05.006

  View details for PubMedID 32775783

• Virtual Radiation Oncology Clerkship During the COVID-19 Pandemic and Beyond. International journal of radiation oncology, biology, physics Sandhu, N., Frank, J., von Eyben, R., Miller, J., Obeid, J., Kastelowitz, N., Panjwani, N., Soltys, S., Bagshaw, H. P., Donaldson, S. S., Horst, K., Beadle, B. M., Chang, D. T., Gibbs, I. C., Pollom, E. 2020; 108 (2): 444–51

  Abstract

  PURPOSE: We evaluated the impact of a virtual radiation oncology clerkship.METHODS AND MATERIALS: We developed a 2-week virtual radiation oncology clerkship that launched on April 27, 2020. Clerkship components included a virtual clinic with radiation oncology faculty and residents, didactic lectures, student talks, and supplemental sessions such as tumor boards and chart rounds. Medical students completed pre- and post-clerkship self-assessments. Faculty and resident participants also completed surveys on their experience with virtual lectures and clinics. Pre- and post-clerkship results were compared using a 2-sided paired t test. An analysis of variance model was used to analyze the clerkship components.RESULTS: Twenty-six medical students, including 4 visiting students, enrolled over 2 clerkship periods (4 weeks). All students completed the pre- and post-clerkship self-assessments and agreed that the clerkship improved their understanding of radiation oncology. Compared with 3 (11.5%) students who agreed that they understood the daily responsibilities of a radiation oncologist before the clerkship, 22 (84.6%) students agreed and 3 (11.5%) strongly agreed that they understood the daily responsibilities of a radiation oncologist after the clerkship (P < .0001). Although 15 students (57.7%) reported an increased interest in radiation oncology because of the clerkship, the mean level of interest in radiation oncology as a career remained the same, with pre- and post-clerkship scores of 3.0 (±0.9) and 3.0 (±1.1) on a 5-point scale, respectively (P = .7). Students found virtual clinic and didactic lectures to be the most valuable components of the clerkship. Most respondents agreed (30.8%) or strongly agreed (65.4%) to recommend the clerkship to their classmates.CONCLUSIONS: Our virtual clerkship was effective in increasing medical student interest in and knowledge about radiation oncology. These data will help optimize a new paradigm of virtual radiation oncology education for medical students during COVID-19 and beyond.

  View details for DOI 10.1016/j.ijrobp.2020.06.050

  View details for PubMedID 32890529

• Impact of radiation dose during neoadjuvant chemoradiation on postoperative complications in esophageal (EC) and gastroesophageal junction cancers (GEJC). Kastelowitz, N., Marsh, M. D., McCarter, M., Meguid, R. A., Schefter, T. E., Rooke, D. A., Stumpf, P., Leong, S., Messersmith, W. A., Lieu, C., Leal, A., Davis, S., Purcell, W. T., Mitchell, J. D., Weyant, M. J., Scott, C., Goodman, K. A. AMER SOC CLINICAL ONCOLOGY. 2019

  View details for DOI 10.1200/JCO.2019.37.4_suppl.119

  View details for Web of Science ID 000489107600165

• Ice-Liquid Oscillations in Nanoconfined Water ACS NANO Kastelowitz, N., Molinero, V. 2018; 12 (8): 8234–39

  Abstract

  Nanoscale confinement has a strong effect on the phase behavior of water. Studies in the last two decades have revealed a wealth of novel crystalline and quasicrystalline structures for water confined in nanoslits. Less is known, however, about the nature of ice-liquid coexistence in extremely nanoconfined systems. Here, we use molecular simulations to investigate the ice-liquid equilibrium for water confined between two nanoscopic disks. We find that the nature of ice-liquid phase coexistence in nanoconfined water is different from coexistence in both bulk water and extended nanoslits. In highly nanoconfined systems, liquid water and ice do not coexist in space because the two-phase states are unstable. The confined ice and liquid phases coexist in time, through oscillations between all-liquid and all-crystalline states. The avoidance of spatial coexistence of ice and liquid originates on the non-negligible cost of the interface between confined ice and liquid in a small system. It is the result of the small number of water molecules between the plates and has no analogue in bulk water.

  View details for DOI 10.1021/acsnano.8b03403

  View details for Web of Science ID 000443525600074

  View details for PubMedID 30024723

• An iterative computational design approach to increase the thermal endurance of a mesophilic enzyme BIOTECHNOLOGY FOR BIOFUELS Sammond, D. W., Kastelowitz, N., Donohoe, B. S., Alahuhta, M., Lunin, V. V., Chung, D., Sarai, N. S., Yin, H., Mittal, A., Himmel, M. E., Guss, A. M., Bomble, Y. J. 2018; 11: 189

  Abstract

  Strategies for maximizing the microbial production of bio-based chemicals and fuels include eliminating branched points to streamline metabolic pathways. While this is often achieved by removing key enzymes, the introduction of nonnative enzymes can provide metabolic shortcuts, bypassing branched points to decrease the production of undesired side-products. Pyruvate decarboxylase (PDC) can provide such a shortcut in industrially promising thermophilic organisms; yet to date, this enzyme has not been found in any thermophilic organism. Incorporating nonnative enzymes into host organisms can be challenging in cases such as this, where the enzyme has evolved in a very different environment from that of the host.In this study, we use computational protein design to engineer the Zymomonas mobilis PDC to resist thermal denaturation at the growth temperature of a thermophilic host. We generate thirteen PDC variants using the Rosetta protein design software. We measure thermal stability of the wild-type PDC and PDC variants using circular dichroism. We then measure and compare enzyme endurance for wild-type PDC with the PDC variants at an elevated temperature of 60 °C (thermal endurance) using differential interference contrast imaging.We find that increases in melting temperature (Tm) do not directly correlate with increases in thermal endurance at 60 °C. We also do not find evidence that any individual mutation or design approach is the major contributor to the most thermostable PDC variant. Rather, remarkable cooperativity among sixteen thermostabilizing mutations is key to rationally designing a PDC with significantly enhanced thermal endurance. These results suggest a generalizable iterative computational protein design approach to improve thermal stability and endurance of target enzymes.

  View details for DOI 10.1186/s13068-018-1178-9

  View details for Web of Science ID 000437904800002

  View details for PubMedID 30002729

  View details for PubMedCentralID PMC6036693

• Peptides derived from MARCKS block coagulation complex assembly on phosphatidylserine SCIENTIFIC REPORTS Kastelowitz, N., Tamura, R., Onasoga, A., Stalker, T. J., White, O. R., Brown, P. N., Brodsky, G. L., Brass, L. F., Branchford, B. R., Di Paola, J., Yin, H. 2017; 7: 4275

  Abstract

  Blood coagulation involves activation of platelets and coagulation factors. At the interface of these two processes resides the lipid phosphatidylserine. Activated platelets expose phosphatidylserine on their outer membrane leaflet and activated clotting factors assemble into enzymatically active complexes on the exposed lipid, ultimately leading to the formation of fibrin. Here, we describe how small peptide and peptidomimetic probes derived from the lipid binding domain of the protein myristoylated alanine-rich C-kinase substrate (MARCKS) bind to phosphatidylserine exposed on activated platelets and thereby inhibit fibrin formation. The MARCKS peptides antagonize the binding of factor Xa to phosphatidylserine and inhibit the enzymatic activity of prothrombinase. In whole blood under flow, the MARCKS peptides colocalize with, and inhibit fibrin cross-linking, of adherent platelets. In vivo, we find that the MARCKS peptides circulate to remote injuries and bind to activated platelets in the inner core of developing thrombi.

  View details for DOI 10.1038/s41598-017-04494-y

  View details for Web of Science ID 000404126500015

  View details for PubMedID 28655899

  View details for PubMedCentralID PMC5487340

• Comparing Residue Clusters from Thermophilic and Mesophilic Enzymes Reveals Adaptive Mechanisms PLOS ONE Sammond, D. W., Kastelowitz, N., Himmel, M. E., Yin, H., Crowley, M. F., Bomble, Y. J. 2016; 11 (1): e0145848

  Abstract

  Understanding how proteins adapt to function at high temperatures is important for deciphering the energetics that dictate protein stability and folding. While multiple principles important for thermostability have been identified, we lack a unified understanding of how internal protein structural and chemical environment determine qualitative or quantitative impact of evolutionary mutations. In this work we compare equivalent clusters of spatially neighboring residues between paired thermophilic and mesophilic homologues to evaluate adaptations under the selective pressure of high temperature. We find the residue clusters in thermophilic enzymes generally display improved atomic packing compared to mesophilic enzymes, in agreement with previous research. Unlike residue clusters from mesophilic enzymes, however, thermophilic residue clusters do not have significant cavities. In addition, anchor residues found in many clusters are highly conserved with respect to atomic packing between both thermophilic and mesophilic enzymes. Thus the improvements in atomic packing observed in thermophilic homologues are not derived from these anchor residues but from neighboring positions, which may serve to expand optimized protein core regions.

  View details for DOI 10.1371/journal.pone.0145848

  View details for Web of Science ID 000367810600012

  View details for PubMedID 26741367

  View details for PubMedCentralID PMC4704809

• MARCKS ED Inhibits Fibrin Formation By Blocking Coagulation Protein Complex Assembly on Phosphatidylserine Kastelowitz, N., Jarvis, A., White, O. R., Brown, P. N., Brodsky, G., Tamura, R., Di Paola, J. A., Yin, H. AMER SOC HEMATOLOGY. 2015

  View details for Web of Science ID 000368020101110

• Specific activation of the TLR1-TLR2 heterodimer by small-molecule agonists SCIENCE ADVANCES Cheng, K., Gao, M., Godfroy, J. I., Brown, P. N., Kastelowitz, N., Yin, H. 2015; 1 (3)

  View details for DOI 10.1126/sciadv.1400139

  View details for Web of Science ID 000216592400007

• Peptide inhibitors of coagulation factor complex assembly Kastelowitz, N., Yin, H. AMER CHEMICAL SOC. 2015

  View details for Web of Science ID 000411183300497

• Specific activation of the TLR1-TLR2 heterodimer by small-molecule agonists. Science advances Cheng, K., Gao, M., Godfroy, J. I., Brown, P. N., Kastelowitz, N., Yin, H. 2015; 1 (3)

  Abstract

  Toll-like receptor (TLR) agonists activate both the innate and the adaptive immune systems. These TLR agonists have been exploited as potent vaccine adjuvants and antitumor agents. We describe the identification and characterization of a small molecule, N-methyl-4-nitro-2-(4-(4-(trifluoromethyl)phenyl)-1 H-imidazol-1-yl)aniline (CU-T12-9), that directly targets TLR1/2 to initiate downstream signaling. CU-T12-9 specifically induces TLR1/2 activation, which can be blocked by either the anti-hTLR1 or the anti-hTLR2 antibody, but not the anti-hTLR6 antibody. Using a variety of different biophysical assays, we have demonstrated the binding mode of CU-T12-9. By binding to both TLR1 and TLR2, CU-T12-9 facilitates the TLR1/2 heterodimeric complex formation, which in turn activates the downstream signaling. Fluorescence anisotropy assays revealed competitive binding to the TLR1/2 complex between CU-T12-9 and Pam3CSK4 with a half-maximal inhibitory concentration (IC50) of 54.4 nM. Finally, we showed that CU-T12-9 signals through nuclear factor kappaB (NF-kappaB) and invokes an elevation of the downstream effectors tumor necrosis factor-alpha (TNF-alpha), interleukin-10 (IL-10), and inducible nitric oxide synthase (iNOS). Thus, our studies not only provide compelling new insights into the regulation of TLR1/2 signaling transduction but also may facilitate future therapeutic developments.

  View details for PubMedID 26101787

• Vapor deposition of water on graphitic surfaces: Formation of amorphous ice, bilayer ice, ice I, and liquid water JOURNAL OF CHEMICAL PHYSICS Lupi, L., Kastelowitz, N., Molinero, V. 2014; 141 (18): 18C508

  Abstract

  Carbonaceous surfaces are a major source of atmospheric particles and could play an important role in the formation of ice. Here we investigate through molecular simulations the stability, metastability, and molecular pathways of deposition of amorphous ice, bilayer ice, and ice I from water vapor on graphitic and atomless Lennard-Jones surfaces as a function of temperature. We find that bilayer ice is the most stable ice polymorph for small cluster sizes, nevertheless it can grow metastable well above its region of thermodynamic stability. In agreement with experiments, the simulations predict that on increasing temperature the outcome of water deposition is amorphous ice, bilayer ice, ice I, and liquid water. The deposition nucleation of bilayer ice and ice I is preceded by the formation of small liquid clusters, which have two wetting states: bilayer pancake-like (wetting) at small cluster size and droplet-like (non-wetting) at larger cluster size. The wetting state of liquid clusters determines which ice polymorph is nucleated: bilayer ice nucleates from wetting bilayer liquid clusters and ice I from non-wetting liquid clusters. The maximum temperature for nucleation of bilayer ice on flat surfaces, T(B)(max) is given by the maximum temperature for which liquid water clusters reach the equilibrium melting line of bilayer ice as wetting bilayer clusters. Increasing water-surface attraction stabilizes the pancake-like wetting state of liquid clusters leading to larger T(B)(max) for the flat non-hydrogen bonding surfaces of this study. The findings of this study should be of relevance for the understanding of ice formation by deposition mode on carbonaceous atmospheric particles, including soot.

  View details for DOI 10.1063/1.4895543

  View details for Web of Science ID 000344847600052

  View details for PubMedID 25399173

• Exosomes and Microvesicles: Identification and Targeting By Particle Size and Lipid Chemical Probes CHEMBIOCHEM Kastelowitz, N., Yin, H. 2014; 15 (7): 923–28

  Abstract

  Exosomes and microvesicles are two classes of submicroscopic vesicle released by cells into the extracellular space. Collectively referred to as extracellular vesicles, these membrane containers facilitate important cell-cell communication by carrying a diverse array of signaling molecules, including nucleic acids, proteins, and lipids. Recently, the role of extracellular vesicle signaling in cancer progression has become a topic of significant interest. Methods to detect and target exosomes and microvesicles are needed to realize applications of extracellular vesicles as biomarkers and, perhaps, therapeutic targets. Detection of exosomes and microvesicles is a complex problem as they are both submicroscopic and of heterogeneous cellular origins. In this Minireview, we highlight the basic biology of extracellular vesicles, and address available biochemical and biophysical detection methods. Detectible characteristics described here include lipid and protein composition, and physical properties such as the vesicle membrane shape and diffusion coefficient. In particular, we propose that detection of exosome and microvesicle membrane curvature with lipid chemical probes that sense membrane shape is a distinctly promising method for identifying and targeting these vesicles.

  View details for DOI 10.1002/cbic.201400043

  View details for Web of Science ID 000335022800002

  View details for PubMedID 24740901

  View details for PubMedCentralID PMC4098878

• Experimental Investigations of Single Liposome to Supported Bilayer Binding Events Ballast, A., Kastelowitz, N., Yin, H., Spendier, K. CELL PRESS. 2014: 503A

  View details for DOI 10.1016/j.bpj.2013.11.2814

  View details for Web of Science ID 000337000402783

• Changes in lipid density induce membrane curvature RSC ADVANCES de Jesus, A. J., Kastelowitz, N., Yin, H. 2013; 3 (33): 13622–25

  Abstract

  Highly curved bilayer lipid membranes make up the shell of many intra- and extracellular compartments, including organelles and vesicles. Using all-atom molecular dynamics simulations, we show that increasing the density of lipids in the bilayer membrane can induce the membrane to form a curved shape.

  View details for DOI 10.1039/c3ra42332h

  View details for Web of Science ID 000322464500006

  View details for PubMedID 23930220

  View details for PubMedCentralID PMC3733273

• Liquid to quasicrystal transition in bilayer water JOURNAL OF CHEMICAL PHYSICS Johnston, J. C., Kastelowitz, N., Molinero, V. 2010; 133 (15): 154516

  Abstract

  The phase behavior of confined water is a topic of intense and current interest due to its relevance in biology, geology, and materials science. Nevertheless, little is known about the phases that water forms even when confined in the simplest geometries, such as water confined between parallel surfaces. Here we use molecular dynamics simulations to compute the phase diagram of two layers of water confined between parallel non hydrogen bonding walls. This study shows that the water bilayer forms a dodecagonal quasicrystal, as well as two previously unreported bilayer crystals, one tiled exclusively by pentagonal rings. Quasicrystals, structures with long-range order but without periodicity, have never before been reported for water. The dodecagonal quasicrystal is obtained from the bilayer liquid through a reversible first-order phase transition and has diffusivity intermediate between that of the bilayer liquid and ice phases. The water quasicrystal and the ice polymorphs based on pentagons are stabilized by compression of the bilayer and are not templated by the confining surfaces, which are smooth. This demonstrates that these novel phases are intrinsically favored in bilayer water and suggests that these structures could be relevant not only for confined water but also for the wetting and properties of water at interfaces.

  View details for DOI 10.1063/1.3499323

  View details for Web of Science ID 000283359300054

  View details for PubMedID 20969412

• The anomalously high melting temperature of bilayer ice JOURNAL OF CHEMICAL PHYSICS Kastelowitz, N., Johnston, J. C., Molinero, V. 2010; 132 (12): 124511

  Abstract

  Confinement of water usually depresses its melting temperature. Here we use molecular dynamics simulations to determine the liquid-crystal equilibrium temperature for water confined between parallel hydrophobic or mildly hydrophilic plates as a function of the distance between the surfaces. We find that bilayer ice, an ice polymorph in which the local environment of each water molecule strongly departs from the most stable tetrahedral structure, has the highest melting temperature (T(m)) of the series of l-layer ices. The melting temperature of bilayer ice is not only unusually high compared to the other confined ices, but also above the melting point of bulk hexagonal ice. Recent force microscopy experiments of water confined between graphite and a tungsten tip reveal the formation of ice at room temperature [K. B. Jinesh and J. W. M. Frenken, Phys. Rev. Lett. 101, 036101 (2008)]. Our results suggest that bilayer ice, for which we compute a T(m) as high as 310 K in hydrophobic confinement, is the crystal formed in those experiments.

  View details for DOI 10.1063/1.3368793

  View details for Web of Science ID 000276209700035

  View details for PubMedID 20370137

• PHYS 295-Multiple ice phases in hydrophobic confinement Kastelowitz, N., Molinero, V. AMER CHEMICAL SOC. 2009

  View details for Web of Science ID 000207857808416