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Items: 13

1.

Variational selection of features for molecular kinetics.

Scherer MK, Husic BE, Hoffmann M, Paul F, Wu H, Noé F.

J Chem Phys. 2019 May 21;150(19):194108. doi: 10.1063/1.5083040.

PMID:
31117766
2.

Simultaneous coherent structure coloring facilitates interpretable clustering of scientific data by amplifying dissimilarity.

Husic BE, Schlueter-Kuck KL, Dabiri JO.

PLoS One. 2019 Mar 13;14(3):e0212442. doi: 10.1371/journal.pone.0212442. eCollection 2019.

3.

PotentialNet for Molecular Property Prediction.

Feinberg EN, Sur D, Wu Z, Husic BE, Mai H, Li Y, Sun S, Yang J, Ramsundar B, Pande VS.

ACS Cent Sci. 2018 Nov 28;4(11):1520-1530. doi: 10.1021/acscentsci.8b00507. Epub 2018 Nov 2.

4.

Variational encoding of complex dynamics.

Hernández CX, Wayment-Steele HK, Sultan MM, Husic BE, Pande VS.

Phys Rev E. 2018 Jun;97(6-1):062412. doi: 10.1103/PhysRevE.97.062412.

PMID:
30011547
5.

Markov State Models: From an Art to a Science.

Husic BE, Pande VS.

J Am Chem Soc. 2018 Feb 21;140(7):2386-2396. doi: 10.1021/jacs.7b12191. Epub 2018 Feb 2. Review.

PMID:
29323881
6.

A Minimum Variance Clustering Approach Produces Robust and Interpretable Coarse-Grained Models.

Husic BE, McKiernan KA, Wayment-Steele HK, Sultan MM, Pande VS.

J Chem Theory Comput. 2018 Feb 13;14(2):1071-1082. doi: 10.1021/acs.jctc.7b01004. Epub 2018 Jan 24.

PMID:
29253336
7.

Note: MSM lag time cannot be used for variational model selection.

Husic BE, Pande VS.

J Chem Phys. 2017 Nov 7;147(17):176101. doi: 10.1063/1.5002086.

8.

Modeling the mechanism of CLN025 beta-hairpin formation.

McKiernan KA, Husic BE, Pande VS.

J Chem Phys. 2017 Sep 14;147(10):104107. doi: 10.1063/1.4993207.

9.

Ward Clustering Improves Cross-Validated Markov State Models of Protein Folding.

Husic BE, Pande VS.

J Chem Theory Comput. 2017 Mar 14;13(3):963-967. doi: 10.1021/acs.jctc.6b01238. Epub 2017 Feb 17.

PMID:
28195713
10.

Identification of simple reaction coordinates from complex dynamics.

McGibbon RT, Husic BE, Pande VS.

J Chem Phys. 2017 Jan 28;146(4):044109. doi: 10.1063/1.4974306.

11.

MSMBuilder: Statistical Models for Biomolecular Dynamics.

Harrigan MP, Sultan MM, Hernández CX, Husic BE, Eastman P, Schwantes CR, Beauchamp KA, McGibbon RT, Pande VS.

Biophys J. 2017 Jan 10;112(1):10-15. doi: 10.1016/j.bpj.2016.10.042.

12.

Optimized parameter selection reveals trends in Markov state models for protein folding.

Husic BE, McGibbon RT, Sultan MM, Pande VS.

J Chem Phys. 2016 Nov 21;145(19):194103.

13.

Impurity effects on solid-solid transitions in atomic clusters.

Husic BE, Schebarchov D, Wales DJ.

Nanoscale. 2016 Nov 3;8(43):18326-18340.

PMID:
27775141

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