Results 151 to 160 of about 603,627 (298)

Chiral Recognition Mechanism of 2,13-Bis(hydroxymethyl)-[7]thiaheterohelicene on Ag(111) Investigated by STM and MD Simulation. [PDF]

Int J Mol Sci
Ye C, Hattori T, Hamamoto Y, Krukowski P, Saito A, Osuga H, Morikawa Y, Kuwahara Y.   +7 more
europepmc   +1 more source

Tailoring K+/Vacancy Disordered Layered Oxide via Charge Engineering for Stabilizing High‐Performance Potassium‐Ion Batteries

Advanced Functional Materials, EarlyView.
With a charge‐ion coupling engineering strategy, a K+/vacancy disordered K0.5Mn0.8Co0.1Ti0.1O2 material has been designed. The targeted transition metal doping disrupts charge ordering and inducing K+/vacancy disordering, thereby enabling rapid K+ diffusion through interconnected channels and a stable solid‐solution reaction mechanism.
Yongfeng Jia, Xuanpeng Wang, Jiashen Meng, Lujun Zhu, Fanjie Xia, Hong Wang, Fang Liu, Xiao Zhang, Quanquan Pang, Jian Wang, Zhitong Xiao   +10 more
wiley   +1 more source

ProProtein: A platform for fully automated identification of 3D structure fluctuations in MD simulation trajectories. [PDF]

PLoS One
Mularski K, Makalowski D, Okonek M, Glebowska D, Swiercz M, Kamel K, Blazewicz J, Antczak M, Swiercz A.   +8 more
europepmc   +1 more source

BACH, a Bayesian Optimization Protocol for Accurate Coarse‐Grained Parameterization of Organic Liquids

Advanced Functional Materials, EarlyView.
We present a fully automated Bayesian optimization (BO) protocol for the parameterization of nonbonded interactions in coarse‐grain CG force fields (BACH). Using experimental thermophysical data, we apply the protocol to a broad range of liquids, spanning linear, branched, and unsaturated hydrocarbons, esters, triglycerides, and water.
Janak Prabhu, Akhil Pratap Singh, Pablo Campomanes, Stefano Vanni   +3 more
wiley   +1 more source

Evaluation of New Coumarins for Anti-Cancer Activity in HL-60 Cell Line Supported by Molecular Docking, MD Simulation, and Binding Free Energy Calculations. [PDF]

Onco Targets Ther
Humayun N, Rabbi F, Sohail M, Khan A, Zeb A, Nisar A, Rahim A, Shao C, Wang S, Younas A.   +9 more
europepmc   +1 more source

LL‐37 Driven Phase Transition and Stacking in Oligolamellar Gram‐Negative Bacterial Membrane Models

Advanced Functional Materials, EarlyView.
This work establishes oligolamellar bacterial membrane models to investigate how LL‐37 disrupts the complex dual‐bilayer architecture of Gram‐negative bacteria. Combining SAXS, cryo‐TEM, electrophoretic mobility measurements, and coarse‐grained simulations, it reveals cardiolipin‐driven phase transitions leading to bicelle‐like structures and membrane ...
Bettina Tran, Diane C.A. Lima, Linda Sandblad, Madeleine Ramstedt, Thereza A. Soares, Stefan Salentinig   +5 more
wiley   +1 more source

Effect of AF Surface Nanostructure on AFRP Interface Properties Under Temperature: A MD Simulation Study. [PDF]

Polymers (Basel)
Zhang Z, Xia G, Qiao C, Qiao L, Gao F, Xie Q, Xie J.   +6 more
europepmc   +1 more source

Speckle‐Engineered Upconversion Amplification in Nanoemulsion‐Templated Hydrogel Microdomes

Advanced Functional Materials, EarlyView.
Nanoemulsion‐confined PEGDA microdomes generate speckle‐like excitation fields that strongly amplify upconversion luminescence upon dehydration, enabling filter‐free visible readout with reversible on–off switching. DMD‐based lithography yields scalable, shape‐programmable arrays for moisture‐responsive displays and optical encryption.
Chaeyeong Ryu, Byungcheon Yoo, Seunghun Lee, Hyungyo Jeong, Sanggyun Jeong, Heesu Cho, Jongwon Oh, Dahye Baek, Jongkyu Kim, Yubin Lee, Eunsu Gu, Dong‐Hwan Kim, Jung‐Hoon Park, Jiseok Lee   +13 more
wiley   +1 more source

MD Simulation Reveals a Trimerization-Enhanced Interaction of CD137L with CD137. [PDF]

Int J Mol Sci
Wang H, Wu J, Fang Y, Li Q.
europepmc   +1 more source

Engineering Strategies for Stable and Long‐Life Alkaline Zinc‐Based Flow Batteries

Advanced Functional Materials, EarlyView.
Alkaline zinc‐based flow batteries face persistent challenges from unstable zinc deposition, including dendrite growth, passivation, corrosion, and hydrogen evolution, which severely limit cycling stability. Current research addresses these issues through coordinated electrode structuring, electrolyte regulation, and membrane design to control zinc ...
Yuran Bai, Xiaoyu Huo, Xin Long, Enkang Fu, Xusong Gong, Lei Wei, Liang An   +6 more
wiley   +1 more source