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Items: 12

1.

How Fast Is Too Fast in Force-Probe Molecular Dynamics Simulations?

Sheridan S, Gräter F, Daday C.

J Phys Chem B. 2019 May 2;123(17):3658-3664. doi: 10.1021/acs.jpcb.9b01251. Epub 2019 Apr 22.

PMID:
30970209
2.

Structural and mechanistic insights into mechanoactivation of focal adhesion kinase.

Bauer MS, Baumann F, Daday C, Redondo P, Durner E, Jobst MA, Milles LF, Mercadante D, Pippig DA, Gaub HE, Gräter F, Lietha D.

Proc Natl Acad Sci U S A. 2019 Apr 2;116(14):6766-6774. doi: 10.1073/pnas.1820567116. Epub 2019 Mar 15.

3.

How ARVC-Related Mutations Destabilize Desmoplakin: An MD Study.

Daday C, Mateyka LM, Gräter F.

Biophys J. 2019 Mar 5;116(5):831-835. doi: 10.1016/j.bpj.2019.01.023. Epub 2019 Jan 30.

PMID:
30773294
4.

Understanding Conformational Dynamics of Complex Lipid Mixtures Relevant to Biology.

Friedman R, Khalid S, Aponte-Santamaría C, Arutyunova E, Becker M, Boyd KJ, Christensen M, Coimbra JTS, Concilio S, Daday C, van Eerden FJ, Fernandes PA, Gräter F, Hakobyan D, Heuer A, Karathanou K, Keller F, Lemieux MJ, Marrink SJ, May ER, Mazumdar A, Naftalin R, Pickholz M, Piotto S, Pohl P, Quinn P, Ramos MJ, Schiøtt B, Sengupta D, Sessa L, Vanni S, Zeppelin T, Zoni V, Bondar AN, Domene C.

J Membr Biol. 2018 Dec;251(5-6):609-631. doi: 10.1007/s00232-018-0050-y. Epub 2018 Oct 22. Review.

5.

Stability of Biological Membranes upon Mechanical Indentation.

Franz F, Aponte-Santamaría C, Daday C, Miletić V, Gräter F.

J Phys Chem B. 2018 Jul 19;122(28):7073-7079. doi: 10.1021/acs.jpcb.8b01861. Epub 2018 Jul 5.

PMID:
29897246
6.

CONAN: A Tool to Decode Dynamical Information from Molecular Interaction Maps.

Mercadante D, Gräter F, Daday C.

Biophys J. 2018 Mar 27;114(6):1267-1273. doi: 10.1016/j.bpj.2018.01.033.

7.

The mechano-sensing role of the unique SH3 insertion in plakin domains revealed by Molecular Dynamics simulations.

Daday C, Kolšek K, Gräter F.

Sci Rep. 2017 Sep 15;7(1):11669. doi: 10.1038/s41598-017-11017-2.

8.

Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States.

Guareschi R, Zulfikri H, Daday C, Floris FM, Amovilli C, Mennucci B, Filippi C.

J Chem Theory Comput. 2016 Apr 12;12(4):1674-83. doi: 10.1021/acs.jctc.6b00044. Epub 2016 Mar 22.

PMID:
26959751
9.

Chromophore-protein coupling beyond nonpolarizable models: understanding absorption in green fluorescent protein.

Daday C, Curutchet C, Sinicropi A, Mennucci B, Filippi C.

J Chem Theory Comput. 2015 Oct 13;11(10):4825-39. doi: 10.1021/acs.jctc.5b00650. Epub 2015 Sep 16.

PMID:
26574271
10.

Wavefunction in density functional theory embedding for excited states: which wavefunctions, which densities?

Daday C, König C, Neugebauer J, Filippi C.

Chemphyschem. 2014 Oct 20;15(15):3205-17. doi: 10.1002/cphc.201402459. Epub 2014 Oct 6. Erratum in: Chemphyschem. 2014 Dec 15;15(18):3892.

PMID:
25288452
11.

State-Specific Embedding Potentials for Excitation-Energy Calculations.

Daday C, König C, Valsson O, Neugebauer J, Filippi C.

J Chem Theory Comput. 2013 May 14;9(5):2355-67. doi: 10.1021/ct400086a. Epub 2013 Apr 22.

PMID:
26583726
12.

Full Configuration Interaction Excitations of Ethene and Butadiene: Resolution of an Ancient Question.

Daday C, Smart S, Booth GH, Alavi A, Filippi C.

J Chem Theory Comput. 2012 Nov 13;8(11):4441-51. doi: 10.1021/ct300486d. Epub 2012 Sep 7.

PMID:
26605604

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