Results 151 to 160 of about 602,983 (281)

Homology Modeling and Molecular Dynamics Simulation Studies of a Marine Alkaline Protease

Bioinformatics and Biology Insights, 2012
Xiaofeng Ji, Wei Wang, Yuan Zheng, Jianhua Hao, Mi Sun   +4 more
doaj  

Anomalous Pressure‐Temperature Ultrahigh Sensitivities in Atomically Engineered Carbonitride MXenes for Multifunctional Wearable Human–Machine Interfaces: Joint Computational–Experimental Elucidations

Advanced Functional Materials, EarlyView.
Atomically engineered layered 2D Ti3CNTz carbonitride MXene exhibits ultrahigh heat and pressure sensitivity, enabling dual‐mode sensors with 300%–400% performance enhancement and durability for real‐time health‐monitoring interface devices. Precise nitrogen incorporation (e.g., Ti3C1.8N0.2Tz) boosts conductivity, enhancing temperature response, while ...
Debananda Mohapatra, Ju‐Hyoung Han, Hyun Jin Kang, Jeong Eun Byun, Seonghun Lee, Sanghyuk Lee, Yeseul Son, Jaeeun Park, Tae Joo Shin, Youngho Kang, Jung Woo Lee, Soon‐Yong Kwon, Soo‐Hyun Kim   +12 more
wiley   +1 more source

In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation. [PDF]

PLoS One
Sharma N, Debnath A, Mazumder R, Rai P, Singh RK.   +4 more
europepmc   +1 more source

Beyond the Edge: Charge‐Transfer Excitons in Organic Donor‐Acceptor Cocrystals

Advanced Functional Materials, EarlyView.
Complex excitonic landscapes in acene–perfluoroacene cocrystals are unveiled by polarization‐resolved optical spectroscopy and many‐body theory. This systematic study of a prototypical model system for weakly interacting donor–acceptor compounds challenges common views of charge‐transfer excitons, providing a refined conceptual framework for ...
Sebastian Anhäuser, Ana M. Valencia, Sergei I. Ivlev, Marc Zeplichal, Andreas Terfort, Caterina Cocchi, Gregor Witte   +6 more
wiley   +1 more source

Molecular Weight Effect of Poly(dimethylsiloxane) on Its Interfaces with Water and Octane: A Molecular Dynamics Simulation Approach. [PDF]

ACS Omega
Osmani A, Bazaid M, Kim JY, Shin ES, Jang SS.   +4 more
europepmc   +1 more source

An Engineered Living Material With Pro‐Angiogenic Activity Inducible by Near‐Infrared Light

Advanced Functional Materials, EarlyView.
NIR‐responsive engineered living materials (ELMs) for controlled angiogenesis: Near‐infrared (800 nm) light activates engineered probiotic bacteria within alginate‐based living materials to secrete a blood vessel‐regenerating protein. The released protein promotes pro‐angiogenic effects in endothelial networks and chick chorioallantoic membranes.
Anwesha Chatterjee, Stefanie S. M. Meier, Sara Trujillo, Andreas Möglich, Shrikrishnan Sankaran   +4 more
wiley   +1 more source

Studying different polymer modified model asphalt using molecular dynamics simulation methods. [PDF]

Environ Sci Pollut Res Int
Rucker G, Zhang L.
europepmc   +1 more source

Optoelectronic Synaptic Devices Using Molecular Telluride Phase‐Change Inks for Three‐Factor Learning

Advanced Functional Materials, EarlyView.
Optoelectronic synaptic devices based on solution‐processed molecular telluride GST‐225 phase‐change inks are demonstrated for three‐factor learning. A global optical signal broadcast through a silicon waveguide induces non‐volatile conductance updates exclusively in locally electrically flagged memristors.
Kevin Portner, Dhananjeya Kumaar, Giacomo Torti, Killian Keller, Till Zellweger, Florian M. Schenk, Christoph Weilenmann, Daniel Chelladurai, Vara Prasad Jonnalagadda, Ghazi Sarwat Syed, Vanessa Wood, Jürg Leuthold, Alexandros Emboras, Maksym Yarema, Mathieu Luisier   +14 more
wiley   +1 more source

Protein Model Quality Estimation Using Molecular Dynamics Simulation

ACS Omega, 2022
Jason Kurniawan, Takashi Ishida
doaj   +1 more source

Research Status of Molecular Dynamics Simulation of Metallic Ultrasonic Welding. [PDF]

Micromachines (Basel)
Hu Y, Li H.
europepmc   +1 more source