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• Molecular dynamic simulation of stoichiometric GaAs thin film growth

  From:Advanced Coatings & Surface Technology (Vol. 19, Issue 1) Peer-Reviewed

  Jan. 2006800 words Article Gallium arsenide (GaAs) films are the basis of many microelectronic devices. For example, the GaAs-based metal semiconductor field effect transistors are used in cellular phones and wireless communication products,...

• Characterization of Stratum Corneum Molecular Dynamics by Natural-Abundance .sup.13C Solid-State NMR

  Authors:Sebastian Bjorklund, Agnieszka Nowacka, Joke A. Bouwstra, Emma Sparr, and Daniel TopgaardFrom:PLoS ONE (Vol. 8, Issue 4) Peer-Reviewed

  Apr. 23, 201310,785 words Article 1680LAuthor(s): Sebastian Björklund 1,*, Agnieszka Nowacka 1, Joke A. Bouwstra 2, Emma Sparr 1, Daniel Topgaard 1 Introduction Humans can be seen as water-rich bodies in a dry environment. Still, we do not desiccate....

• A-Site Residues Move Independently from P-Site Residues in all-Atom Molecular Dynamics Simulations of the 70S Bacterial Ribosome

  Authors:Relly Brandman, Yigal Brandman, and Vijay S. PandeFrom:PLoS ONE (Vol. 7, Issue 1) Peer-Reviewed

  Jan. 3, 20125,571 words Article 1430LAuthor(s): Relly Brandman 1 , * , Yigal Brandman 2 , Vijay S. Pande 2 Introduction The dynamic motion of macromolecular machines such as the ribosome is coordinated across multiple chains to accomplish complex,...

• Molecular Interpretation of ACTH-[beta]-Endorphin Coaggregation: Relevance to Secretory Granule Biogenesis

  Authors:Srivastav Ranganathan, Pradeep K. Singh, Uday Singh, Praful S. Singru, Ranjith Padinhateeri, and Samir K. MajiFrom:PLoS ONE (Vol. 7, Issue 3) Peer-Reviewed

  Mar. 5, 20128,097 words Article 1480LAuthor(s): Srivastav Ranganathan 1 , Pradeep K. Singh 1 , Uday Singh 2 , Praful S. Singru 2 , Ranjith Padinhateeri 1 , * , Samir K. Maji 1 , * Introduction Amyloids are highly ordered protein/peptide aggregates...

• Molecular Dynamics Simulations to Provide Insights into Epitopes Coupled to the Soluble and Membrane-Bound MHC-II Complexes

  Authors:Martiniano Bello and Jose Correa-BasurtoFrom:PLoS ONE (Vol. 8, Issue 8) Peer-Reviewed

  Aug. 19, 20137,539 words Article 1600LAuthor(s): Martiniano Bello *, Jose Correa-Basurto Introduction Major histocompatibility complex (MHC) molecules are heterodimeric proteins that bind antigenic peptides as part of the adaptive immune response to...

• Organization of Lipids in the Tear Film: A Molecular-Level View

  Authors:Alicja Wizert, D. Robert Iskander, and Lukasz CwiklikFrom:PLoS ONE (Vol. 9, Issue 3) Peer-Reviewed

  Mar. 20, 20148,927 words Article 1450LAuthor(s): Alicja Wizert 1, D. Robert Iskander 1, Lukasz Cwiklik 2,3,4,* Introduction Tear film is important to the health and optics of the human eye [1], [2]. It refreshes with every blink, undergoes several...

• Energetics of Ortho-7 (Oxime Drug) Translocation through the Active-Site Gorge of Tabun Conjugated Acetylcholinesterase

  Authors:Vivek Sinha, Bishwajit Ganguly, and Tusar BandyopadhyayFrom:PLoS ONE (Vol. 7, Issue 7) Peer-Reviewed

  July 11, 201210,378 words Article 1640LAuthor(s): Vivek Sinha 1 , Bishwajit Ganguly 2 , Tusar Bandyopadhyay 3 , * Introduction Acetylcholinesterase (AChE), a serine hydrolase that belongs to esterase family in higher eukaryotes, is responsible for the...

• Functional Motions of Candida antarctica Lipase B: A Survey through Open-Close Conformations

  Authors:Mohamad Reza Ganjalikhany, Bijan Ranjbar, Amir Hossein Taghavi, and Tahereh Tohidi MoghadamFrom:PLoS ONE (Vol. 7, Issue 7) Peer-Reviewed

  July 10, 20126,328 words Article 1410LAuthor(s): Mohamad Reza Ganjalikhany 1 , Bijan Ranjbar 1 , * , Amir Hossein Taghavi 1 , Tahereh Tohidi Moghadam 2 Introduction Lipases (EC 3.1.1.3) are hydrolyzing enzymes which act on the ester bonds of carboxyl...

• A possible therapeutic potential of quercetin through inhibition of [micro]-calpain in hypoxia induced neuronal injury: a molecular dynamics simulation study

  Authors:Anand Pandey, Swet Shukla, Pallab Bhattacharya, and Ranjana PatnaikFrom:Neural Regeneration Research (Vol. 11, Issue 8) Peer-Reviewed

  Aug. 20164,273 words Report 1540LByline: Anand. Pandey, Swet. Shukla, Pallab. Bhattacharya, Ranjana. Patnaik The neuroprotective property of quercetin is well reported against hypoxia and ischemia in past studies. This property of quercetin lies in...

• Thermomolecular pressure in surface melting: motivation for frost heave

  Author:J.G. DashFrom:Science (Vol. 246, Issue 4937) Peer-Reviewed

  Dec. 22, 19891,899 words Article Thermomolecular Pressure in Surface Melting: Motivation for Frost Heave SURFACE MELTING CONTINUES TO ATtract considerable experimental and theoretical interest, as it involves fundamental questions in surface science...

• CHARACTERIZING NANOSCOPIC DISORDER USING QUANTUM MOLECULAR TOPS

  From:Journal of Research of the National Institute of Standards and Technology (Vol. 106, Issue 2) Peer-Reviewed

  March-April 2001210 words Brief article Researchers at the NIST Center for Neutron Research (NCNR) have recently carried out the first U.S. studies by cold neutron spectroscopy of molecular disorder induced by nanoscale confinement. In this work inelastic...

• Stapled BH3 Peptides against MCL-1: Mechanism and Design Using Atomistic Simulations

  Authors:Thomas L. Joseph, David P. Lane, and Chandra S. VermaFrom:PLoS ONE (Vol. 7, Issue 8) Peer-Reviewed

  Aug. 31, 20129,240 words Report 1460LAuthor(s): Thomas L. Joseph 1 , David P. Lane 2 , Chandra S. Verma 1 , 3 , 4 , * Introduction Apoptosis is a conserved process that leads to cell death. Dysregulation of apoptosis contributes to disorders such as...

• Molecular Dynamics Reveal Binding Mode of Glutathionylspermidine by Trypanothione Synthetase

  Authors:Oliver Koch, Daniel Cappel, Monika Nocker, Timo Jager, Leopold Flohe, Christoph A. Sotriffer, et al.From:PLoS ONE (Vol. 8, Issue 2) Peer-Reviewed

  Feb. 25, 20136,473 words Article 1510LAuthor(s): Oliver Koch 1 , 2 , * , Daniel Cappel 3 , Monika Nocker 3 , Timo Jäger 2 , Leopold Flohé 4 , Christoph A. Sotriffer 3 , Paul M. Selzer 1 , 5 , 6 , * Introduction The protozoan parasites of the genera...

• Evolutionary Relationship and Structural Characterization of the EPF/EPFL Gene Family

  Authors:Naoki Takata, Kiyonobu Yokota, Shinya Ohki, Masashi Mori, Toru Taniguchi, and Manabu KuritaFrom:PLoS ONE (Vol. 8, Issue 6) Peer-Reviewed

  June 3, 20133,924 words Report 1380LAuthor(s): Naoki Takata 1, Kiyonobu Yokota 2, Shinya Ohki 3, Masashi Mori 4, Toru Taniguchi 1,5, Manabu Kurita 1,5,* Introduction Stomata are pores on the aerial surfaces of land plants that mediate gas exchange...

• Cluster approach to complexity

  Author:Jean ThilmanyFrom:Mechanical Engineering-CIME (Vol. 126, Issue 4) Peer-Reviewed

  Apr. 2004336 words Brief article RESEARCHERS AT THE UNIVERSITY OF ILLINOIS AT URBANA-CHAMPAIGN say they've developed a geometric cluster algorithm that allows researchers to simulate complex fluids. The method will help to give researchers a better...

• Mathematical modeling for the ionic inclusion process inside conducting polymer-based thin-films

  Authors:Saptarshi Majumdar, Kajari Kargupta, and Saibal GangulyFrom:Polymer Engineering and Science (Vol. 48, Issue 11) Peer-Reviewed

  Nov. 20084,903 words Technical report Ionic inclusion inside thin conducting polymer (CP) film is a major and common feature for actuator as well as membrane-based drug release. In this study, an electro-active polymeric thin-film system has been...

• Molecular Dynamics Simulation on Cavitation Bubble Collapse

  Authors:Chao Qiu, Han Chen, and Changchun ZhouFrom:Mechanika (Vol. 24, Issue 1) Peer-Reviewed

  January-February 20182,309 words Report 1370LThe characteristics of bubble collapse are especially important for its application in cavitation-protection, super cavitation and aerospace. In that case, it is necessary to control the collapse process of bubble...

• Molecular dynamics study of rejuvenator effect on RAP binder: Diffusion behavior and molecular structure

  Authors:Guangji Xu, Hao Wang, and Wei SunFrom:Construction and Building Materials (Vol. 158) Peer-Reviewed

  Jan. 15, 20185,741 words Report, Statistical ... 1480LABSTRACT This study developed molecular dynamics (MD) models to study the rejuvenator diffusion behavior and its impact on molecular structures and thermodynamic properties of asphalt binder in Reclaimed Asphalt...

• Quantum theory of chemical reaction dynamics

  Author:David C. ClaryFrom:Science (Vol. 279, Issue 5358) Peer-Reviewed

  Mar. 20, 19982,932 words Article It is now possible to use rigorous quantum scattering theory to perform accurate calculations on the detailed state-to-state dynamics of chemical reactions in the gas phase. Calculations on simple reactions, such as H +...

• Molecular Dynamics of POPC Phospholipid Bilayers through the Gel to Fluid Phase Transition: An Incoherent Quasi-Elastic Neutron Scattering Study

  Authors:U. Wanderlingh, C. Branca, C. Crupi, V. Conti Nibali, G. La Rosa, S. Rifici, et al.From:Journal of Chemistry (Vol. 2017) Peer-Reviewed

  Annual 20175,387 words Technical report 1540LThe microscopic dynamics for the gel and liquid-crystalline phase of highly aligned D2 O-hydrated bilayers of 1- palmitoyl-oleoyl-sn-glycero-phosphocholine (POPC) were investigated in the temperature range from 248 to...