These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
2. Tutorial on how to build non-Markovian dynamic models from molecular dynamics simulations for studying protein conformational changes. Wu Y; Cao S; Qiu Y; Huang X J Chem Phys; 2024 Mar; 160(12):. PubMed ID: 38516972 [TBL] [Abstract][Full Text] [Related]
3. Progress and challenges in the automated construction of Markov state models for full protein systems. Bowman GR; Beauchamp KA; Boxer G; Pande VS J Chem Phys; 2009 Sep; 131(12):124101. PubMed ID: 19791846 [TBL] [Abstract][Full Text] [Related]
4. On the advantages of exploiting memory in Markov state models for biomolecular dynamics. Cao S; Montoya-Castillo A; Wang W; Markland TE; Huang X J Chem Phys; 2020 Jul; 153(1):014105. PubMed ID: 32640825 [TBL] [Abstract][Full Text] [Related]
5. Heterogeneity even at the speed limit of folding: large-scale molecular dynamics study of a fast-folding variant of the villin headpiece. Ensign DL; Kasson PM; Pande VS J Mol Biol; 2007 Nov; 374(3):806-16. PubMed ID: 17950314 [TBL] [Abstract][Full Text] [Related]
7. Using massively parallel simulation and Markovian models to study protein folding: examining the dynamics of the villin headpiece. Jayachandran G; Vishal V; Pande VS J Chem Phys; 2006 Apr; 124(16):164902. PubMed ID: 16674165 [TBL] [Abstract][Full Text] [Related]
8. Non-Markovian modeling of protein folding. Ayaz C; Tepper L; Brünig FN; Kappler J; Daldrop JO; Netz RR Proc Natl Acad Sci U S A; 2021 Aug; 118(31):. PubMed ID: 34326249 [TBL] [Abstract][Full Text] [Related]
9. Application of Markov State Models to simulate long timescale dynamics of biological macromolecules. Da LT; Sheong FK; Silva DA; Huang X Adv Exp Med Biol; 2014; 805():29-66. PubMed ID: 24446356 [TBL] [Abstract][Full Text] [Related]
10. The unusual internal motion of the villin headpiece subdomain. Harpole KW; O'Brien ES; Clark MA; McKnight CJ; Vugmeyster L; Wand AJ Protein Sci; 2016 Feb; 25(2):423-32. PubMed ID: 26473993 [TBL] [Abstract][Full Text] [Related]
11. Markov state models from hierarchical density-based assignment. Mitxelena I; López X; de Sancho D J Chem Phys; 2021 Aug; 155(5):054102. PubMed ID: 34364321 [TBL] [Abstract][Full Text] [Related]
12. Constrained proper sampling of conformations of transition state ensemble of protein folding. Lin M; Zhang J; Lu HM; Chen R; Liang J J Chem Phys; 2011 Feb; 134(7):075103. PubMed ID: 21341875 [TBL] [Abstract][Full Text] [Related]
13. Calculation of the distribution of eigenvalues and eigenvectors in Markovian state models for molecular dynamics. Hinrichs NS; Pande VS J Chem Phys; 2007 Jun; 126(24):244101. PubMed ID: 17614531 [TBL] [Abstract][Full Text] [Related]
14. Selecting Features for Markov Modeling: A Case Study on HP35. Nagel D; Sartore S; Stock G J Chem Theory Comput; 2023 Jun; 19(11):3391-3405. PubMed ID: 37167425 [TBL] [Abstract][Full Text] [Related]
15. Protein folded states are kinetic hubs. Bowman GR; Pande VS Proc Natl Acad Sci U S A; 2010 Jun; 107(24):10890-5. PubMed ID: 20534497 [TBL] [Abstract][Full Text] [Related]
16. Quantitative comparison of villin headpiece subdomain simulations and triplet-triplet energy transfer experiments. Beauchamp KA; Ensign DL; Das R; Pande VS Proc Natl Acad Sci U S A; 2011 Aug; 108(31):12734-9. PubMed ID: 21768345 [TBL] [Abstract][Full Text] [Related]
18. RPnet: a reverse-projection-based neural network for coarse-graining metastable conformational states for protein dynamics. Gu H; Wang W; Cao S; Unarta IC; Yao Y; Sheong FK; Huang X Phys Chem Chem Phys; 2022 Jan; 24(3):1462-1474. PubMed ID: 34985469 [TBL] [Abstract][Full Text] [Related]
19. How kinetics within the unfolded state affects protein folding: an analysis based on markov state models and an ultra-long MD trajectory. Deng NJ; Dai W; Levy RM J Phys Chem B; 2013 Oct; 117(42):12787-99. PubMed ID: 23705683 [TBL] [Abstract][Full Text] [Related]
20. Ward Clustering Improves Cross-Validated Markov State Models of Protein Folding. Husic BE; Pande VS J Chem Theory Comput; 2017 Mar; 13(3):963-967. PubMed ID: 28195713 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]