Results 71 to 80 of about 3,784,520 (317)

NMR and MD Simulations of Non-Ionic Surfactants

Molecules
Non-ionic surfactants are an important solvent in the field of green chemistry with tremendous application potential. Understanding their phase properties in bulk or in confined environments is of high commercial value. In recent years, the combination of molecular dynamics (MD) simulations with multinuclear solid-state NMR spectroscopy and ...
Gerd Buntkowsky, Markus Hoffmann
openaire   +3 more sources

Supporting AI Readiness Through Digital Workflows in Materials Science

Advanced Engineering Materials, EarlyView.
Digitalization drives innovation in materials science by connecting data silos and turning heterogeneous processes into reusable research pipelines. Across 13 MaterialDigital projects, digital workflows reveal complementary pathways toward AI‐ready materials research, founded on structured data, persistent artifacts, executable orchestration, and ...
Marian Bruns, Lateef Abdul, Stephan Barth, Martin Glauer, Manuel Günther, Fabian Neuhaus, Jan‐Ole Perschewski, Thomas Bjarsch, Henrik Abel, Johannes Bosch, Niklas Meyer, Peter Hofmann, Marc Drechsler, Alexander Dyck, Dhanunjaya Kumar Nerella, Marvin Tegeler, Oleg Shchyglo, Ingo Steinbach, Timo Klecker, Henk Birkholz, Ehsan Borzabadi Farahani, Bernard Fedelich, Cetin Haftaoglu, Tarakeshwar Lakshmipathy, Elena Garcia Trelles, Christoph Schweizer, Reza Darvishi Kamachali, Lukas Koschmieder, Janin Eiken, Markus Apel, Sung‐Min Wi, Jiangdong Zhao, Andreas Fezer, Nicolas Christ, Patrick Schneider, Eldor Urinov, Veit Königer, Volker Knoblauch, Janik Harter, Thomas Seifert, Thitichai Janpheng, Florian Fuchs, Fabian Teichert, Jörg Schuster, Anke Bardehle, Andreas Limper, Ulrich Giese, Carlos Lucke, Mario Beiner, Christoph Gögelein, Lisa Leuchtenberger‐Engel, Christian Hopmann, Felix Wentzien, Heike Wittek, Benjamin Klie, Alexander Röhrs, Ludger Overmeyer, Achraf Atila, Marcel Sadowski, Leopold Talirz, Jan Janssen, Jesper R. Pedersen, Peter Beck, Tejs Vegge, Ivano E. Castelli, Wolfgang Wenzel, Tilmann Hickel, Jörg Schaarschmidt   +67 more
wiley   +1 more source

Chapter 18: MD Anderson Presidents

, 2012
Here Dr. Goepfert gives his views of the leadership styles of MD Anderson’s first three presidents. He describes R. Lee Clark as a “unique leader” with a strong character and decisive leadership style.
Rosolowski, Tacey A., PhD, Goepfert, Helmuth, MD   +1 more
core  

John Mendelsohn, MD, Oral History Interview, 2005 [PDF]

, 2005
Major Topics Covered: Personal and educational background Research: evolution of research; monoclonal antibodies MD Anderson research; building the basic sciences; South Campus and the research institutes; building collaborative culture and ...
Mendelsohn, John, MD, Olson, James S., PhD, Brunet, Lesley W.   +2 more
core  

A Multi‐Scale Machine Learning Framework for the Inverse Design of High Entropy Alloys

Advanced Engineering Materials, EarlyView.
High‐entropy alloys offer vast potential for various applications, including electrocatalysis; however, their compositional complexity challenges conventional screening. We introduce an inverse‐design framework combining two neural networks to determine optimal compositions and reconstruct nanoparticle geometry from targeted properties and conventional
Mikael Takoutsin, Marta Campolucci, Nicolas de Andrade Ishiki, Nathan Mirgot, Nadir Zhamantay, Frédéric Kanoufi, Jennifer Peron, Jean Charlety, Emiliano Fonda, Valérie Briois, Marco Faustini, Maria‐Letizia De Marco, Christine Goyhenex, Ovidiu Ersen, Hervé Bulou   +14 more
wiley   +1 more source

MD simulation trajectories

Abstract: The SARS-CoV-2 pandemic has caused a global health crisis due to its high pathogenicity. The SARS-Unique Domain (SUD) in the non-structural protein Nsp3 of SARS-CoV-2 is hypothesized to play a critical role in viral replication and pathogenesis by interacting with host RNA G-quadruplex (G4) structures, but the molecular mechanisms remain ...
openaire   +1 more source

Chapter 21: The MD Anderson Network: Origins, Mission, and Lessons of MD Anderson Orlando

, 2014
In this chapter, Dr. Burke talks about becoming Vice President of the MD Anderson Cancer Network, established early in 2014. He gives background on how the Network began. Next, he explains why he was appointed to the position and his personal reasons for
Burke, Thomas W., MD, Rosolowski, Tacey A., PhD   +1 more
core  

Raymond Alexanian, MD, Oral History Interview, May 15, 2014 [PDF]

, 2014
Major Topics Covered: Personal and educational background; Evolution of research on erythropoietin; Evolution of research and contributions to treatment of myeloma; History of medical education; History of myeloma treatment; Committees at MD Anderson ...
Rosolowski, Tacey A., PhD, Alexanian, Raymond, MD   +1 more
core  

Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions

Advanced Functional Materials, EarlyView.
DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng, Qian Yao, Yanan Sun, Hongyu Lv, Zhongchao Bai, Guoliang Zhang, Nana Wang, Jian Yang   +7 more
wiley   +1 more source

En route for molecular dynamics simulation of a living cell

Fundamental Research
Creating an in silico all-atom whole-cell model for molecular dynamics (MD) simulation is one of the best ways to quantitatively understand the basic structure and function of cells in terms of the laws of physics and chemistry. The heavy use of graphics
Yibo Wang, Cong Zhang, Ke Tang, Xiaohui Wang   +3 more
doaj   +1 more source