Results 161 to 170 of about 2,903,061 (286)

Identifying Potential BACE1 Inhibitors from the ChEMBL Database Using Machine Learning and Atomistic Simulation Approaches. [PDF]

ACS Omega
Dao QT, Do TMD, Thai QM, Tran PT, Ngo ST, Nguyen TH.   +5 more
europepmc   +1 more source

Atom Probe Tomography as an Emerging Tool for Understanding Defect‑Driven Mechanisms in HfO2‑Based Ferroelectrics

Advanced Functional Materials, EarlyView.
This Perspective highlights atom probe tomography as a powerful tool for understanding the atomic‐scale defect chemistry in HfO2‐based ferroelectrics. 3D mapping of dopants, point defects, and interface chemistry can provide new insight into defect‐driven mechanisms underpinning the ferroelectricity in the system and guide the design of more reliable ...
Kasper Hunnestad, Catherine Dubourdieu, Alexei Gruverman, Dennis Meier   +3 more
wiley   +1 more source

From molecular to macroscopic: predicting liquid-liquid phase equilibria and small-angle scattering of mixtures of organic liquids from atomistic simulation using Kirkwood-Buff theory. [PDF]

Chem Sci
Peroutka AA, Stephenson GB, Servis MJ.
europepmc   +1 more source

Noise‐Limited Bit Precision in Ferroelectric Synaptic Transistors for High‐Resolution Neuromorphic Computing

Advanced Functional Materials, EarlyView.
Low‐frequency noise spectroscopy defines the resolvable conductance states of synaptic FeFETs by coupling read‐current fluctuation with usable dynamic range. The resulting noise‐limited bit precision establishes a universal, device‐agnostic reliability metric beyond the memory window, enabling quantitative benchmarking and rational design of high ...
Jaehong Park, Yeonseop Shin, Changhyeon Han, Sangwoo Kim, Eunchan Park, Youngchan Cho, Jaehong Min, Hyunjun Ahn, Jaekyoung Park, Cheol‐Woong Yang, Jangsaeng Kim, Daewoong Kwon, Wonjun Shin   +12 more
wiley   +1 more source

Atomistic Simulation-Driven Design of STM Tips for NiCp₂ Adsorption and Spin-State Modulation. [PDF]

Small
Dongfang N, Totti F, Iannuzzi M.
europepmc   +1 more source

Conformational Switching of Proteins on Material Surfaces Enabled by Peptide‐Oriented Adsorption

Advanced Functional Materials, EarlyView.
Responsive biointerfaces could be achieved using conformationally responsive proteins; however, their interconversion can be lost upon surface adsorption. Herein, we demonstrate that the incorporation a Au binding peptide into calmodulin allows for binding control on Au wherein the protein retains conformational switching. This capability was confirmed
Sakthirupini Ramamurthy, Kyle B. Meerbott, Lorenzo Travaglini, Garima S. Dobhal, Artur Sawicki, Marc R. Knecht, Tiffany R. Walsh, Dominic J. Glover   +7 more
wiley   +1 more source

An Integrative Framework for Mapping Orientational Landscapes of Peripheral Membrane Proteins by Paramagnetic NMR and Atomistic Simulation. [PDF]

JACS Au
Liu D, Ni Y, Shui L, Long D.
europepmc   +1 more source

Electrostatic Superlattices Beyond 1:1 Stoichiometry

Advanced Functional Materials, EarlyView.
Polymer‐mediated charge regulation drives two hierarchical routes to higher‐stoichiometry nanoparticle superlattices. Tuning the polymer's molecular weight promotes progressive interstitial filling, transforming ZnS into the fully occupied CaF2${\rm CaF}_2$ lattice. Exchanging polymer assignment between large and small nanoparticles instead breaks CsCl
Binay P. Nayak, Prapti Kakkar, Wesley P. Korba, Honghu Zhang, Wenjie Wang, Surya K. Mallapragada, Alex Travesset, David Vaknin   +7 more
wiley   +1 more source

Atomistic simulation of primary microstructure formation in metals during crystallization from the melt. [PDF]

Sci Rep
Dremov VV, Chirkov PV, Kichigin RM, Karavaev AV, Cherepetskaya EB, Cheverikin VV, Dub VS, Ivanov IA, Salikhov SV.   +8 more
europepmc   +1 more source

Atomistic simulation reveals structural mechanisms underlying D614G spike glycoprotein-enhanced fitness in SARS-COV-2. [PDF]

J Comput Chem, 2020
Omotuyi IO, Nash O, Ajiboye OB, Iwegbulam CG, Oyinloye EB, Oyedeji OA, Kashim ZA, Okaiyeto K.   +7 more
europepmc   +1 more source