Search Results - "molecular dynamics simulations"

Human Kir2.1 Potassium Channel: Protocols for Cryo-EM Data Processing and Molecular Dynamics Simulations

Fernandes, Carlos A. H.^Aff3, Vénien-Bryan, Catherine^Aff3

Furini, Simone^Aff2, Walker, John M.^Aff1

Protein-Protein Interaction Studies Using Molecular Dynamics Simulation

Kumar, Veerendra^Aff4, Yaduvanshi, Shivani^Aff4

Sousa, Ângela^Aff2, Passarinha, Luis^Aff3, Walker, John M.^Aff1

Computer-Aided Multidimensional Strategy To Improve the Thermostability of d‑Allulose 3‑Epimerase from Christensenellaceae Bacterium for the Production of d‑Allulose

Zheng, Lin^{aff1, aff2, aff3}, Zhou, Xiao-Jing^{aff1, aff2}, Jin, Tian-Yue^{aff1, aff2, aff3}, Ma, Jun-Long^{aff1, aff2, aff3}, Zhang, Jing-Wei^{aff1, aff2, aff3}, Cai, Xue^{aff1, aff2}, Liu, Zhi-Qiang^{aff1, aff2, aff3}, Jin, Li-Qun^{aff1, aff2, aff3}, Zheng, Yu-Guo^{aff1, aff2, aff3}

How to Control the Release Behavior of Insect Sex Pheromones Using Nanomicro Fiber: Insights from Experiment and Molecular Dynamics Simulation

Shangguan, Wenjie^aff1, Song, Xinyu^aff1, Chen, Huiping^aff1, Xu, Hongliang^aff2, Huang, Qiliang^aff1, Cao, Lidong^aff1

Re-Engineered β‑Agarase for Efficient Agarose Oligosaccharide Preparation with Enhanced Thermostability

Long, Jie^{aff1, aff2, aff3}, Li, Xingfei^{aff1, aff2, aff3}, Gao, Yi^{aff1, aff2, aff3}, Ye, Ziying^{aff1, aff2, aff3}, Chen, Long^{aff1, aff2, aff3}, Qiu, Chao^{aff1, aff2, aff3}, Zhou, Xing^{aff1, aff2, aff3}, Jin, Zhengyu^{aff1, aff2, aff3}, Lu, Cheng^{aff1, aff4}

Directional Water Transport in Flexible Nanochannels

Jiao, Penghui, Jiao, Shuping

Anisotropic Thermal Conductivity in Imine-Linked Two-Dimensional Polymer Films Produced by Interfacial Polymerization

Liang, Yuxing^aff1, Treaster, Kiana A.^aff2, Majumder, Ayan^aff5, Settipalli, Manoj^aff1, Panda, Kanishka^aff5, Godse, Shravan^aff1, Roy, Rupam^aff2, Mali, Ratul^aff5, Wang, Zhongyong^aff5, Luan, Yuxuan^aff5, Hu, Peijie^aff4, Searles, Keith^aff4, McLeod, David C.^aff6, Page, Kirt A.^{aff7, aff8}, Bhagwandin, Dayanni^{aff7, aff8}, Meyhofer, Edgar^aff5, Reddy, Pramod^aff5, McGaughey, Alan J. H.^aff1, Evans, Austin M.^{aff2, aff3}, Malen, Jonathan A.^aff1

Engineered β‑Carotene Hydroxylase with Excellent Thermostability Promotes Zeaxanthin Production in Yeast

Shan, Mengying^{aff1, aff3}, Li, Zhenlu^aff2, Wang, Herong^{aff1, aff3}, Shi, Yi^{aff1, aff3}, Gao, Qi^{aff1, aff3}, Wang, Ying^{aff1, aff3}, Xiao, Wenhai^{aff1, aff2, aff3, aff4}, Yao, Mingdong^{aff1, aff3}

Evaluation of Water Diffusion Confined in Epoxies: Role of Atomic Local Mobility of Polymer Chains

Nakamura, Yasuyuki^aff1, Higuchi, Yuji^aff2, Fujii, Yoshihisa^aff3, Naito, Masanobu^aff1

Reversible Substrate-Specific Photocontrol of the Chemotherapeutic Asparaginase(-Glutaminase) from Escherichia coli

Wieland, Mona^aff1, Luizaga, Jonnely^aff2, Duran, Cristina^aff2, Germscheid, Barbara^aff1, Rein, Johanna^aff1, Bruckmann, Astrid^aff3, Hiefinger, Caroline^aff1, Osuna, Sílvia^{aff2, aff4}, Hupfeld, Andrea^aff1

Molecular Mechanisms of Microphase Separation Structures on the Fracture Toughness and Impact Resistance of Nanoscale Polyurea Ultrathin Films

Wu, Yingying^aff1, Bai, Tiechao^aff2, Jiang, Yongbo^aff1, Li, Weijie^aff3, Li, Ying^{aff1, aff3, aff4}

Fine-Tuning the Active-Site Microenvironment of β‑Galactosidase to Enhance the Synthesis Ability of Galactooligosaccharides while Minimizing the Impairment to Transglycosylation Activity

Yang, Xiangpeng^{aff1, aff2}, Wu, Xiangrui^{aff1, aff2}, Jiang, Zezhou^{aff1, aff2}, Wang, Kui^aff3, Liu, Yizhou^aff3, Qin, Zongmin^{aff1, aff2}, Zhang, Sufang^{aff1, aff2}, Liu, Yuhuan^aff1, Cao, Lichuang^{aff1, aff2}

Domain Size Modulation of Clay–Nanocellulose Composites for Enhanced Na-Ion Transport

Mandal, Sneha^aff1, Tom, Catherine^aff2, Singh, Yuvraj^aff2, Khoder, Hassan^aff3, Launois, Pascale^aff3, Paineau, Erwan^aff3, Grage, Stephan L.^aff4, Schaller, Mareen^aff5, Alwarappan, Subbiah^aff6, Singh, Rakesh S.^aff1, Pujala, Ravi Kumar^aff2, Pillai, Vijayamohanan K.^aff1

Design, Synthesis, Antifungal Evaluation, and Action Mechanism of Novel l‑Carvone-Based Derivatives as Potential Succinate Dehydrogenase Inhibitors

Chen, Hongyi^aff1, Jiang, Zunyun^aff1, Mai, Ziyun^aff1, Meng, Yang^aff1, Dai, Peng^aff1, Zhang, Ming-Zhi^aff1, Wu, Lei^aff1, Zhang, Weihua^aff1, Miao, Jinfeng^aff2, Zhu, Yingguang^aff1

Voltage Sensitivity of Indocyanine Green in Polarized Membranes: A Computational Study

Sosa, Micaela J.^{aff1, aff2}, Bertoni, Andres I.^aff2, Sánchez, Cristián G.^aff2, Del Pópolo, Mario G.^{aff1, aff2}, Galassi, Vanesa V.^{aff1, aff2}

Engineering a Carbonyl Reductase for High-Efficiency Synthesis of Optically Pure (S)‑Pro-Xylane: An Alternative Synthetic Route

Zhao, Yanling^aff1, Li, Yingnan^aff1, Shang, Jiayuan^aff1, Zhu, Shuhan^aff1, Cui, Wen^aff1, Chai, Shixiao^aff1, Han, Xiaorui^aff1, Wang, Bin^aff2, Zhang, Saifei^aff1, Zhang, Tong^aff1, Zhang, Chunyang^aff1, Ma, Qinyuan^{aff1, aff2}, Gao, Xiuzhen^aff1

Atomistic Modeling of Cross-Linking in Epoxy-Amine Resins: An Open-Source Protocol

Provenzano, Marina^aff1, Bellussi, Francesco Maria^aff1, Fasano, Matteo^aff1, Chávez Thielemann, Hernán^{aff1, aff2}

Applications of Molecular Dynamics Simulations in Drug Discovery

AlRawashdeh, Sara^Aff4, Barakat, Khaled H.^Aff4

Gore, Mohini^Aff2, Jagtap, Umesh B.^Aff3, Walker, John M.^Aff1

Computational Evaluation of Peptide–Protein Binding Affinities: Application of Potential of Mean Force Calculations to SH2 Domains

Calligari, Paolo^Aff4, Stella, Lorenzo^Aff4, Bocchinfuso, Gianfranco^Aff4

Carlomagno, Teresa^Aff2, Köhn, Maja^Aff3, Walker, John M.^Aff1

Molecular Dynamics Simulations of RNA Motifs to Guide the Architectural Parameters and Design Principles of RNA Nanostructures

Perdomo, Valentina Abondano^Aff3, Kim, Taejin^Aff3

Afonin, Kirill A.^Aff2, Walker, John M.^Aff1