Results 171 to 180 of about 7,568,994 (301)

Editorial: Molecular Dynamics Simulations of Metalloproteins and Metalloenzymes

Frontiers in Chemistry, 2021
Kshatresh Dutta Dubey, Binju Wang, Yubing Si, Syed Tarique Moin   +3 more
doaj   +1 more source

Dynamical Nonequilibrium Molecular Dynamics Simulations Reveal Atomistic Steps of C-Type Inactivation in Cardiac hERG Channels. [PDF]

J Am Chem Soc
Costa F, Bassetto C, Bezanilla F, Giacomello A.   +3 more
europepmc   +1 more source

Dual‐Layer Conducting and Redox Polymer Bioanodes for Synergistic Enhancement of Microbial Extracellular Electron Transfer

Advanced Functional Materials, EarlyView.
A hybrid PEDOT/Fc‐LPEI conducting/redox polymer bioanode synergistically improves microbial extracellular electron transfer (EET) in Shewanella oneidensis MR‐1. The dual‐layer interface delivers 18‐fold higher current output and 27‐fold greater charge collected than bare carbon felt, highlighting an effective strategy for high‐performance ...
Shenghan Gu, Saman Azhari, Kuniaki Nagamine, Takeo Miyake, Gábor Méhes   +4 more
wiley   +1 more source

Molecular dynamics simulations of EXAFS in germanium

Open Physics, 2011
Timoshenko Janis, Kuzmin Alexei, Purans Juris   +2 more
doaj   +1 more source

Combined effects of ultrasound and [bmim][cl] on heavy oil-solid separation: experiments and molecular dynamics simulations. [PDF]

Ultrason Sonochem
Zeng L, Wang X, Xu K, Du J, Tan Y, Tan P, Sun Y, Hou J.   +7 more
europepmc   +1 more source

Coordination‐Modulated Catalytic Pathways at Carbon Dots‐Supported Single‐Atom Sites Revealed by Thiol Interactions

Advanced Functional Materials, EarlyView.
Carbon dots‐supported single‐atom catalysts provide a model platform for uncovering how coordination interactions regulate catalytic reactivity. Thiol binding at Ru‒N4 centers reshapes the reaction energy landscape of H2O2 activation, dynamically modulating ROS‐generation pathways through electronic‐structure perturbation.
Yihong Chen, Li Zhang, Qian Dong, Qingshi Liu, Kun Wang, Huiping Wang, Shaomin Shuang, Chuan Dong, Jin‐Chang Guo, Xiaojuan Gong, Zhuo Chen, Yingfu Li   +11 more
wiley   +1 more source

Protein language model-generated enzyme sequences exhibit high stability in molecular dynamics simulations. [PDF]

Front Artif Intell
Fassi EMA, Nicolini M, Saitto E, Valentini G, Casiraghi E, Grazioso G.   +5 more
europepmc   +1 more source

Tailoring Light Management in All‐Perovskite Tandem Solar Cells: The Impact of Nanotextures

Advanced Functional Materials, EarlyView.
To further improve the power conversion efficiency of all‐perovskite tandem solar cells, light management strategies need to be implemented. Front‐sided nanotextures reduce reflection losses, which boosts light absorption, thus increasing the tandem JSC, which is further supported by reducing parasitic absorption.
Sebastian Berwig, Yeonghun Yun, Doyun Im, Isabella Taupitz, Alexandros Cruz, Marlene Härtel, Bor Li, Kevin J. Prince, Hanifah Winarto, Thomas W. Gries, Klaus Jäger, Florian Riesebeck, Daniele Mantione, Sharon Monaci, Silvia Mariotti, Vishnu Vijayakumar, René A. J. Janssen, Sangwook Lee, Bernd Stannowski, Christiane Becker, Philipp Tockhorn, Steve Albrecht   +21 more
wiley   +1 more source

A theoretical framework for random acceleration molecular dynamics simulations. [PDF]

J Chem Phys
Ding Y, Ghidini A, Cossio P, Roux B.
europepmc   +1 more source

Multifunctional Neutrophil Nanovesicles Induce Remodeling of Tumor Immune Microenvironment and Synergistic Multimodal Tumor Therapy

Advanced Functional Materials, EarlyView.
Schematic illustration of the engineered RN@FDT for multimodal tumor therapy. a) Fabrication of FD&DOX/TFA‐loaded RGD‐NNV (RN@FDT) and the light‐triggered disassemble of RN@FDT. b) After internalized by tumor cells, RN@FDT are disintegrated under NIR‐II laser irradiation to boost PTT and induce cell apoptosis.
Jiahui Zhang, Cheng Ji, Xin‐Jian Fang, Yu Qian, Jiayuan Shi, Wenhui Liu, Baiyuan Fan, Yuan Zhong, Jiayi Wang, Dan Yu, Maoye Wang, Min Fu, Xiaoxin Zhang, Runbi Ji, Hélder A. Santos, Hongbo Zhang, Xu Zhang   +16 more
wiley   +1 more source