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Journal of Chemical Theory and Computation|April 23, 2026
Characterizing Defect Dynamics in Silicon Carbide Using Symmetry-Adapted Collective Variables and Machine Learning Interatomic PotentialsSoumajit Dutta, Cunzhi Zhang, Gustavo Perez Lemus, et al.
ACS Chemical Biology|September 3, 2016
Thermal Unthreading of the Lasso Peptides Astexin-2 and Astexin-3Caitlin D Allen, Maria Y Chen, Alexander Y Trick, et al.
Plos Computational Biology|August 8, 2014
The fitness landscape of HIV-1 gag: advanced modeling approaches and validation of model predictions by in vitro testingJaclyn K Mann, John P Barton, Andrew L Ferguson, et al.
Clinical Cancer Research : an Official Journal of the American Association for Cancer Research|September 13, 2024
MEK Inhibitors Lead to PDGFR Pathway Upregulation and Sensitize Tumors to RAF Dimer Inhibitors in NF1-Deficient Malignant Peripheral Nerve Sheath TumorMiguel A Miranda-Román, Cindy J Lee, Eve Fishinevich, et al.
The Journal of Physical Chemistry. B|March 18, 2020
Discovery of Self-Assembling π-Conjugated Peptides by Active Learning-Directed Coarse-Grained Molecular SimulationKirill Shmilovich, Rachael A Mansbach, Hythem Sidky, et al.
Biophysical Journal|June 22, 2025
Recent advances in machine learning and coarse-grained potentials for biomolecular simulationsAdolfo B Poma, Alejandra Hinostroza Caldas, Luis F Cofas-Vargas, et al.
The Journal of Physical Chemistry. B|August 14, 2020
MARTINI-Compatible Coarse-Grained Model for the Mesoscale Simulation of PeptoidsMingfei Zhao, Janani Sampath, Sarah Alamdari, et al.
Biophysical Journal|January 18, 2025
Data-driven equation-free dynamics applied to many-protein complexes: The microtubule tip relaxationJiangbo Wu, Siva Dasetty, Daniel Beckett, et al.
ACS Nano|October 8, 2025
Non-Equilibrium Dynamics and Non-Gaussian Fluctuations of an Optical Matter System Manifesting PseudorotationShiqi Chen, John A Parker, John Linderman, et al.
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