StreaMD: the toolkit for high-throughput molecular dynamics simulations by Aleksandra Ivanova, Olena Mokshyna, Pavel Polishchuk

Subjects: “…Molecular dynamics…”
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Diffusion-Less Recrystallization at High Uniaxial Deformation by L.S. Metlov, A.V. Zavdoveev

Subjects: “…Molecular dynamics…”
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Gromologist: A GROMACS-oriented utility library for structure and topology manipulation by Miłosz Wieczór, Jacek Czub, Modesto Orozco

Subjects: “…Molecular dynamics…”
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Transient Interdomain Interactions Modulate the Monomeric Structural Ensemble and Self‐Assembly of Huntingtin Exon 1 by Priyesh Mohanty, Tien Minh Phan, Jeetain Mittal

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Proper molecular level tool to explore the structure-property relationships in elastomer nanocomposites by L. Q. Zhang, J. Liu

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Location and Dynamics of Nymphaeol A in a Complex Membrane by José Villalaín

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Atmosphere effects on 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) nanoparticle pyrolysis: A ReaxFF molecular dynamics study by Jia-lu Guan, Guan-chen Dong, Yi-dan Tao, Jing Lv, Ling-hua Tan, Xiao-na Huang, Guang-cheng Yang

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The difference between MelP5 and melittin membrane poration by Bing Zan, Martin B. Ulmschneider, Jakob P. Ulmschneider

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Hidden GPCR structural transitions addressed by multiple walker supervised molecular dynamics (mwSuMD) by Giuseppe Deganutti, Ludovico Pipito, Roxana Maria Rujan, Tal Weizmann, Peter Griffin, Antonella Ciancetta, Stefano Moro, Christopher Arthur Reynolds

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Molecular dynamics simulations reveal key roles of the LIF receptor in the assembly of human LIF signaling complex by Bo Gao, Hanrui Liu, Mengkai Zhu, Shun Zhang, Meiniang Wang, Yijun Ruan, Yue Zheng

Subjects: “…Molecular Dynamics…”
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Potential functional changes in native lysozyme induced by carbon nanotubes studied by molecular dynamics simulations by S. Mehdi Vaez Allaei, Mehriar Amininasab, Hrachya Ishkhanyan, Armen H. Poghosyan

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Multiscale analysis of friction behavior at fretting interfaces by Zhinan Zhang, Shuaihang Pan, Nian Yin, Bin Shen, Jie Song

Subjects: “…molecular dynamics simulation…”
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Viscosity of Asphalt Binder through Equilibrium and Non-Equilibrium Molecular Dynamics Simulations by Xiancheng Hu, Xiaohan Huang, Yuanbin Zhou, Jiandong Zhang, Hongquan Lu

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The B22 Dilemma: Structural Basis for Conformational Differences in Proinsulin B-Chain Arg22 Mutants by Srivastav Ranganathan, Anoop Arunagiri

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The analysis of neutron reflectivity from Langmuir monolayers of lipids using molecular dynamics simulations: the role of lipid area by Arwel V. Hughes, Valeria Losasso, Martyn Winn

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A Consensus Control Method for Unmanned Aerial Vehicle (UAV) Swarm Based on Molecular Dynamics by Peng Xu, Xuefei Sun, Minggang Yu, Jintao Liu, Tingting Bai

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A novel theoretical approach to predict the interannual variability of sulfur in Mercury’s exosphere and subsurface by S. Verkercke, J. Y. Chaufray, F. Leblanc, A. Georgiou, M. S. Phillips, G. Munaretto, J. Lewis, A. Ricketts, L. Morrissey

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Cold-Active Starch-Degrading Enzymes from a Cold and Alkaline Greenland Environment: Role of Ca²⁺ Ions and Conformational Dynamics in Psychrophilicity by Malthe Kjær Bendtsen, Jan Stanislaw Nowak, Pedro Paiva, Marcos López Hernández, Pedro Ferreira, Jan Skov Pedersen, Nicolai Sundgaard Bekker, Elia Viezzi, Francesco Bisiak, Ditlev E. Brodersen, Lars Haastrup Pedersen, Athanasios Zervas, Pedro A. Fernandes, Maria Joao Ramos, Peter Stougaard, Mariane Schmidt Thøgersen, Daniel E. Otzen

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Ab-initio trained machine learning potential for MAX compound Ti2AlC: construction, validation, and study of non linear elasticity by Aishwaryo Ghosh, Amitava Moitra, Tanusri Saha-Dasgupta

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Molecular Dynamics of a Polymer Blend Model on a Solid Substrate by O. E. Ayo-Ojo, M. Tsige, G. T. Mola, A. Rotondo, G. L. La Torre, G. Pellicane

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