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Items: 1 to 20 of 64

1.

Machine Learning for Molecular Simulation.

Noé F, Tkatchenko A, Müller KR, Clementi C.

Annu Rev Phys Chem. 2020 Feb 24. doi: 10.1146/annurev-physchem-042018-052331. [Epub ahead of print]

PMID:
32092281
2.

Machine learning for protein folding and dynamics.

Noé F, De Fabritiis G, Clementi C.

Curr Opin Struct Biol. 2020 Feb;60:77-84. doi: 10.1016/j.sbi.2019.12.005. Epub 2019 Dec 24. Review.

PMID:
31881449
3.

Nanoscale coupling of endocytic pit growth and stability.

Lehmann M, Lukonin I, Noé F, Schmoranzer J, Clementi C, Loerke D, Haucke V.

Sci Adv. 2019 Nov 27;5(11):eaax5775. doi: 10.1126/sciadv.aax5775. eCollection 2019 Nov.

4.

Coarse-graining molecular systems by spectral matching.

Nüske F, Boninsegna L, Clementi C.

J Chem Phys. 2019 Jul 28;151(4):044116. doi: 10.1063/1.5100131.

PMID:
31370528
5.

Machine Learning of Coarse-Grained Molecular Dynamics Force Fields.

Wang J, Olsson S, Wehmeyer C, Pérez A, Charron NE, de Fabritiis G, Noé F, Clementi C.

ACS Cent Sci. 2019 May 22;5(5):755-767. doi: 10.1021/acscentsci.8b00913. Epub 2019 Apr 15.

6.

Localizing Frustration in Proteins Using All-Atom Energy Functions.

Chen J, Schafer NP, Wolynes PG, Clementi C.

J Phys Chem B. 2019 May 30;123(21):4497-4504. doi: 10.1021/acs.jpcb.9b01545. Epub 2019 May 16.

7.

APE-Gen: A Fast Method for Generating Ensembles of Bound Peptide-MHC Conformations.

Abella JR, Antunes DA, Clementi C, Kavraki LE.

Molecules. 2019 Mar 2;24(5). pii: E881. doi: 10.3390/molecules24050881.

8.

Quantitative comparison of adaptive sampling methods for protein dynamics.

Hruska E, Abella JR, Nüske F, Kavraki LE, Clementi C.

J Chem Phys. 2018 Dec 28;149(24):244119. doi: 10.1063/1.5053582.

PMID:
30599712
9.

Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science.

Krylov A, Windus TL, Barnes T, Marin-Rimoldi E, Nash JA, Pritchard B, Smith DGA, Altarawy D, Saxe P, Clementi C, Crawford TD, Harrison RJ, Jha S, Pande VS, Head-Gordon T.

J Chem Phys. 2018 Nov 14;149(18):180901. doi: 10.1063/1.5052551.

PMID:
30441927
10.

The Effect of Electrostatic Interactions on the Folding Kinetics of a 3-α-Helical Bundle Protein Family.

Yrazu FM, Pinamonti G, Clementi C.

J Phys Chem B. 2018 Dec 13;122(49):11800-11806. doi: 10.1021/acs.jpcb.8b08676. Epub 2018 Oct 16.

PMID:
30277393
11.

Simulations Reveal Multiple Intermediates in the Unzipping Mechanism of Neuronal SNARE Complex.

Pinamonti G, Campo G, Chen J, Kluber A, Clementi C.

Biophys J. 2018 Oct 16;115(8):1470-1480. doi: 10.1016/j.bpj.2018.08.043. Epub 2018 Sep 7.

12.

Size and topology modulate the effects of frustration in protein folding.

Kluber A, Burt TA, Clementi C.

Proc Natl Acad Sci U S A. 2018 Sep 11;115(37):9234-9239. doi: 10.1073/pnas.1801406115. Epub 2018 Aug 27.

13.

Sparse learning of stochastic dynamical equations.

Boninsegna L, Nüske F, Clementi C.

J Chem Phys. 2018 Jun 28;148(24):241723. doi: 10.1063/1.5018409.

PMID:
29960307
14.

Learning Effective Molecular Models from Experimental Observables.

Chen J, Chen J, Pinamonti G, Clementi C.

J Chem Theory Comput. 2018 Jul 10;14(7):3849-3858. doi: 10.1021/acs.jctc.8b00187. Epub 2018 Jun 13.

PMID:
29806937
15.

Rapid Calculation of Molecular Kinetics Using Compressed Sensing.

Litzinger F, Boninsegna L, Wu H, Nüske F, Patel R, Baraniuk R, Noé F, Clementi C.

J Chem Theory Comput. 2018 May 8;14(5):2771-2783. doi: 10.1021/acs.jctc.8b00089. Epub 2018 Apr 24.

PMID:
29660273
16.

A Data-Driven Perspective on the Hierarchical Assembly of Molecular Structures.

Boninsegna L, Banisch R, Clementi C.

J Chem Theory Comput. 2018 Jan 9;14(1):453-460. doi: 10.1021/acs.jctc.7b00990. Epub 2017 Dec 22.

PMID:
29207235
17.

Preface: Special Topic on Reaction Pathways.

Clementi C, Henkelman G.

J Chem Phys. 2017 Oct 21;147(15):152401. doi: 10.1063/1.5007080.

PMID:
29055311
18.

Combining experimental and simulation data of molecular processes via augmented Markov models.

Olsson S, Wu H, Paul F, Clementi C, Noé F.

Proc Natl Acad Sci U S A. 2017 Aug 1;114(31):8265-8270. doi: 10.1073/pnas.1704803114. Epub 2017 Jul 17.

19.
20.

An Abbreviated Version of the Mindful Eating Questionnaire.

Clementi C, Casu G, Gremigni P.

J Nutr Educ Behav. 2017 Apr;49(4):352-356.e1. doi: 10.1016/j.jneb.2017.01.016.

PMID:
28391799

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