Curcumin-loaded gelatin/fucoidan electrospun composite: Physicochemical characterization and antioxidative application by Mohammad-Taghi Golmakani, Elahe Zamansani, Mohammad Mahdi Hajjari, Marzieh Moosavi-Nasab, Mehrdad Niakousari

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Mutagenesis-based optimal design of plant peptide phytosulfokine for enhanced biological activity by Rui Ye, Chen Xu, Zhong-Jie Ding, Shao-Jian Zheng, Siewert-Jan Marrink, Dong Zhang, Ruhong Zhou

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Ab initio prediction of specific phospholipid complexes and membrane association of HIV-1 MPER antibodies by multi-scale simulations by Colleen A Maillie, Kiana Golden, Ian A Wilson, Andrew B Ward, Marco Mravic

Subjects: “…molecular dynamics…”
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Quantitatively predicting the structural and mechanical properties of elastomer nanocomposites via molecular dynamics simulation by Z. Y. Zhang, J. Liu, L. Q. Zhang

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Phytochemical profiling and in silico evaluation of Artemisia absinthium compounds targeting Leishmania N-myristoyltransferase: molecular docking, drug-likeness, and toxicity analy... by Farouk Boudou, Amal Belakredar, Alaeddine Berkane, Ahcen Keziz, Huda Alsaeedi, David Cornu, Mikhael Bechelany, Mikhael Bechelany, Ahmed Barhoum

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Unveiling the Molecular Mechanisms Behind the Devastating Impact of the ALK Protein on Pediatric Cancers: Insights into Deleterious SNPs through In Silico Predictions, Molecular Do... by Abdulhadi Almazroea

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Beyond Core–Shell Micellar Structures: Complex Structures in Simple Surfactants by Henrique Musseli Cezar, Victoria Ariel Bjørnestad, Sylvain Prévost, Reidar Lund, Michele Cascella

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Effects of temperature, pressure, and hydration on the microstructural characteristics and mechanical properties of calcite by Xiaoyi Zhou, Qiuqi Chen, Xin Tang, Xin Tang, Ruiyu He, Zhangping Yan, Junjie Xiong, Yuhang Zhou, Linyan Li

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Deep learning-based dipeptidyl peptidase IV inhibitor screening, experimental validation, and GaMD/LiGaMD analysis by Yi He, Yan Zhang, Minghao Liu, Jiaying Li, Wannan Li, Weiwei Han

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Restricted Surface Diffusion of Cytochromes on Bioenergetic Membranes with Anionic Lipids by Aaron Chan, Emad Tajkhorshid

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Coumarin compounds against Alzheimer's disease: An in-silico approach by Mayra Avelar, Patricia Fernanda Delgado-Acosta, Ricardo Guzmán-Ávila, Virginia Flores-Morales

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Large-scale atomistic study of plasticity in amorphous gallium oxide with ab-initio accuracy by Jiahui Zhang, Junlei Zhao, Jesper Byggmästar, Erkka J. Frankberg, Antti Kuronen

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Impact of nonsynonymous single nucleotide polymorphisms in PROCR gene on protein stability and thrombotic risk: a molecular dynamic approach by Hytham Ahmed Abuagla, Khalid Mohamed Adam, Mohamed E. Elangeeb, Elsadig Mohamed Ahmed, Elshazali W. Ali, Ali M. Edris, Abubakr Ali Elamin MohamedAhmed, Elmoiz Idris Eltieb, Tarig Babikir Algak Khalid, Bahaeldin K. Elamin, Hiba Mahgoub Ali Osman, Ebtehal Salih Idris

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Efficient screening and discovery of umami peptides in Douchi enhanced by molecular dynamics simulations by Weidan Guo, Kangzi Ren, Zhao Long, Xiangjin Fu, Jianan Zhang, Min Liu, Yaquan Chen

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Computational analysis of the structural-functional dynamics of a Co-receptor proteoglycan by Francesco Tavanti, Francesco Tavanti, Francesco Tavanti, Giorgia Brancolini, Roberto Perris, Roberto Perris

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Exploration of novel azole-quinoline hybrids as LdNMT inhibitors using in-silico approach; molecular docking, DFT, molecular dynamics simulations, MMGBSA and ADMET by Firoj Hassan, Waseem Ahmad Ansari, Sabahat Yasmeen Sheikh, Mohammad Faheem Khan, Tabrez Faruqui, Iqbal Azad, Maqsood A. Siddiqui, Abdulaziz A. Al-Khedhairy, Abdul Rahman Khan, Malik Nasibullah

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Terahertz photons promote neuron growth and synapse formation through cAMP signaling pathway by Yuan Zhong, Yun Yu, Yangmei Li, Junkai Yin, Yuankun Sun, Rundong Jiang, Chao Chang

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A computational assessment of alkaloids targeting the plant homeodomain in pygopus2: inhibitory potential and drug-like properties by Zechariah Oresanya, Olaide Odesanya, Ibrahim Olaniyi, Christian Agbojo, God's Will Eleanya, Rahmon Kanmodi

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Recent Applications of In Silico Approaches for Studying Receptor Mutations Associated with Human Pathologies by Matteo Pappalardo, Federica Maria Sipala, Milena Cristina Nicolosi, Salvatore Guccione, Simone Ronsisvalle

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Repurposing FDA-approved drugs and natural compounds to inhibit the RNA-dependent RNA polymerase domain of dengue virus 2 or dengue virus 3 by Khadijeh Ahmadi, Hamid Reza Jahantigh, Nahid Ahmadi, Behzad Shahbazi

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