Results 91 to 100 of about 621,380 (345)

Dataset showing the impact of the protonation states on molecular dynamics of HIV protease

Data in Brief, 2016
The data described here supports the research article “Unraveling HIV Protease Flaps Dynamics by Constant pH Molecular Dynamics Simulations” (Soares et al., 2016) [1].
Rosemberg O. Soares, Pedro H.M. Torres, Manuela L. da Silva, Pedro G. Pascutti   +3 more
doaj   +1 more source

Dynamics of riboswitches: Molecular simulations [PDF]

Biochimica et Biophysica Acta (BBA) - Gene Regulatory Mechanisms, 2014
Riboswitch RNAs play key roles in bacterial metabolism and represent a promising new class of antibiotic targets for treatment of infectious disease. While many studies of riboswitches have been performed, the exact mechanism of riboswitch operation is still not fully understood at the atomistic level of detail.
openaire   +3 more sources

First‐Principles Modeling of Solid Solution Softening and Hardening Effects in Al–Mg–Zr–Si Aluminum Alloys

Advanced Engineering Materials, EarlyView.
The role of various alloying elements in face‐centered cubic aluminum on the barrier of a Shockley partial dislocation during its motion is presented. The study aims to understand how alloying atoms such as Mg, Si, and Zr affect the energy landscape for dislocation motion, thus influencing the solid solution hardening and softening in aluminum, which ...
Inna Plyushchay, Zhengqing Wei, Nebahat Bulut, Sibylle Gemming   +3 more
wiley   +1 more source

Wafer Bonding Technologies for Microelectromechanical Systems and 3D ICs: Advances, Challenges, and Trends

Advanced Engineering Materials, EarlyView.
This review explores wafer bonding technologies, covering wafer preparation, activation methods, and bonding mechanisms. It compares direct and indirect bonding, highlights recent advancements and future trends, and examines applications in 3D integration and packaging.
Abdul Ahad Khan, Tuan‐Khoa Nguyen, Quang Thang Trinh, Nam‐Trung Nguyen, Dzung Viet Dao, Yong Zhu   +5 more
wiley   +1 more source

Unlocking the Power of Quercetin‐Encapsulated Mesoporous Bioactive Glass Nanoparticles: A Multifunctional Approach to Bone Regeneration

Advanced Engineering Materials, EarlyView.
Mesoporous bioactive glass nanoparticles (MBGNs) are investigated for bone regeneration given their remarkable structural and functional properties. MBGNs are functionalized with Mn and Cu and incorporated with quercetin, a natural flavonoid exhibiting antioxidant, anti‐inflammatory, and antimicrobial properties.
Giovanni Lo Bello, Qaisar Nawaz, Pier Francesco Ferrari, Laura Pastorino, Roberto Raiteri, Aldo R. Boccaccini   +5 more
wiley   +1 more source

Molecular Dynamics Simulation of High Density DNA Arrays

Computation, 2018
Densely packed DNA arrays exhibit hexagonal and orthorhombic local packings, as well as a weakly first order transition between them. While we have some understanding of the interactions between DNA molecules in aqueous ionic solutions, the structural ...
Rudolf Podgornik, Julija Zavadlav, Matej Praprotnik   +2 more
doaj   +1 more source

Laser Remelting of a CrMnFeCoNi High‐Entropy Alloy: Effect of Energy Density on Elemental Segregation

Advanced Engineering Materials, EarlyView.
Laser remelting of a CrMnFeCoNi high‐entropy alloy reveals that optimal chemical homogenization occurs between 30 and 40 J·mm−2. Within this range, elemental segregation is reduced by over 30% compared to the as‐cast state. The study establishes this window as a fast, effective alternative to prolonged annealing for achieving uniform elemental ...
Ajay Talbot, Xiao Shang, Wandong Wang, Changjun Cheng, Tianyi Lyu, Yu Zou   +5 more
wiley   +1 more source

Parallel-in-time molecular-dynamics simulations

Physical Review E, 2002
While there have been many progress in the field of multiscale simulations in the space domain, in particular, due to efficient parallelization techniques, much less is known in the way to perform similar approaches in the time domain. In this paper we show on two examples that, provided we can describe in a rough but still accurate way the system ...
Baffico, Leonardo, Bernard, Stéphane, Maday, Yvon, Turinici, Gabriel, Zérah, Gilles   +4 more
openaire   +4 more sources

Mechanically Adaptable High‐Performance p(SBMA‐MMA) Copolymer Hydrogel with Iron (II/III) Perchlorate for Wearable Thermocell Applications

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
A high‐performance n‐type element for quasi‐solid‐state thermocells has been introduced, outperforming conventional p‐type elements and showcasing the potential to harness body heat as an energy source or power embedded sensors. This advance significantly contributes to waste thermal energy harvesting and wearable technology, paving the way for self ...
Gilyong Shin, Jae Yoon Baek, Ju Hyeon Kim, Ju Hwan Lee, Hyeong Jun Kim, Byeong Jun So, Yuseung Choi, Sungryul Yun, Taewoo Kim, Jei Gyeong Jeon, Tae June Kang   +10 more
wiley   +1 more source

Poly(1,4‐anthraquinone) as an Organic Electrode Material: Interplay of the Electronic and Structural Properties due to the Unusual Lone‐Pair‐π Conjugation

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
In this study, the unique role of the unusual lone‐pair‐π conjugation mechanism in poly(1,4‐anthraquinone) (P14AQ) is explored as an organic electrode material. Unlike traditional π‐π interactions, P14AQ's conjugation involves lone pairs of oxygen atoms interacting with the π cloud of adjacent units, enabling stable charge transport even with minimal π‐
Xiaotong Zhang, Piotr de Silva
wiley   +1 more source