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Items: 22

1.

Substrate-modulated unwinding of transmembrane helices in the NSS transporter LeuT.

Merkle PS, Gotfryd K, Cuendet MA, Leth-Espensen KZ, Gether U, Loland CJ, Rand KD.

Sci Adv. 2018 May 11;4(5):eaar6179. doi: 10.1126/sciadv.aar6179. eCollection 2018 May.

2.

Thermodynamic Coupling Function Analysis of Allosteric Mechanisms in the Human Dopamine Transporter.

LeVine MV, Cuendet MA, Razavi AM, Khelashvili G, Weinstein H.

Biophys J. 2018 Jan 9;114(1):10-14. doi: 10.1016/j.bpj.2017.10.030. Epub 2017 Nov 15.

PMID:
29153319
3.

Cholesterol Promotes Protein Binding by Affecting Membrane Electrostatics and Solvation Properties.

Doktorova M, Heberle FA, Kingston RL, Khelashvili G, Cuendet MA, Wen Y, Katsaras J, Feigenson GW, Vogt VM, Dick RA.

Biophys J. 2017 Nov 7;113(9):2004-2015. doi: 10.1016/j.bpj.2017.08.055.

PMID:
29117524
4.

The T-Cell Receptor Can Bind to the Peptide-Bound Major Histocompatibility Complex and Uncomplexed β2-Microglobulin through Distinct Binding Sites.

Merkle PS, Irving M, Hongjian S, Ferber M, Jørgensen TJD, Scholten K, Luescher I, Coukos G, Zoete V, Cuendet MA, Michielin O, Rand KD.

Biochemistry. 2017 Aug 1;56(30):3945-3961. doi: 10.1021/acs.biochem.7b00385. Epub 2017 Jul 19.

PMID:
28671821
5.

The Allostery Landscape: Quantifying Thermodynamic Couplings in Biomolecular Systems.

Cuendet MA, Weinstein H, LeVine MV.

J Chem Theory Comput. 2016 Dec 13;12(12):5758-5767. Epub 2016 Nov 22.

6.

Allosteric Mechanisms of Molecular Machines at the Membrane: Transport by Sodium-Coupled Symporters.

LeVine MV, Cuendet MA, Khelashvili G, Weinstein H.

Chem Rev. 2016 Jun 8;116(11):6552-87. doi: 10.1021/acs.chemrev.5b00627. Epub 2016 Feb 19. Review.

PMID:
26892914
7.

Transport domain unlocking sets the uptake rate of an aspartate transporter.

Akyuz N, Georgieva ER, Zhou Z, Stolzenberg S, Cuendet MA, Khelashvili G, Altman RB, Terry DS, Freed JH, Weinstein H, Boudker O, Blanchard SC.

Nature. 2015 Feb 5;518(7537):68-73. doi: 10.1038/nature14158.

8.

Free Energy Reconstruction from Metadynamics or Adiabatic Free Energy Dynamics Simulations.

Cuendet MA, Tuckerman ME.

J Chem Theory Comput. 2014 Aug 12;10(8):2975-86. doi: 10.1021/ct500012b.

PMID:
26588271
9.

How accurately do current force fields predict experimental peptide conformations? An adiabatic free energy dynamics study.

Tzanov AT, Cuendet MA, Tuckerman ME.

J Phys Chem B. 2014 Jun 19;118(24):6539-52. doi: 10.1021/jp500193w. Epub 2014 Apr 4.

PMID:
24620905
10.

Structure-Based, Rational Design of T Cell Receptors.

Zoete V, Irving M, Ferber M, Cuendet MA, Michielin O.

Front Immunol. 2013 Sep 12;4:268. doi: 10.3389/fimmu.2013.00268. Review.

11.

Alchemical Free Energy Differences in Flexible Molecules from Thermodynamic Integration or Free Energy Perturbation Combined with Driven Adiabatic Dynamics.

Cuendet MA, Tuckerman ME.

J Chem Theory Comput. 2012 Oct 9;8(10):3504-12. doi: 10.1021/ct300090z. Epub 2012 Jul 12.

PMID:
26592999
12.

Heating and flooding: a unified approach for rapid generation of free energy surfaces.

Chen M, Cuendet MA, Tuckerman ME.

J Chem Phys. 2012 Jul 14;137(2):024102. doi: 10.1063/1.4733389. Erratum in: J Chem Phys. 2013 Aug 14;139(6):069901.

PMID:
22803523
13.

How T cell receptors interact with peptide-MHCs: a multiple steered molecular dynamics study.

Cuendet MA, Zoete V, Michielin O.

Proteins. 2011 Nov;79(11):3007-24. doi: 10.1002/prot.23104. Epub 2011 Aug 30.

PMID:
21989928
14.

SwissParam: a fast force field generation tool for small organic molecules.

Zoete V, Cuendet MA, Grosdidier A, Michielin O.

J Comput Chem. 2011 Aug;32(11):2359-68. doi: 10.1002/jcc.21816. Epub 2011 May 3.

PMID:
21541964
15.

Implementation of the CHARMM Force Field in GROMACS: Analysis of Protein Stability Effects from Correction Maps, Virtual Interaction Sites, and Water Models.

Bjelkmar P, Larsson P, Cuendet MA, Hess B, Lindahl E.

J Chem Theory Comput. 2010 Feb 9;6(2):459-66. doi: 10.1021/ct900549r. Epub 2010 Jan 25.

PMID:
26617301
16.

Protein-protein interaction investigated by steered molecular dynamics: the TCR-pMHC complex.

Cuendet MA, Michielin O.

Biophys J. 2008 Oct;95(8):3575-90. doi: 10.1529/biophysj.108.131383. Epub 2008 Jul 11.

17.
18.

Optical spectra of Cu(II)-azurin by hybrid TDDFT-molecular dynamics simulations.

Cascella M, Cuendet MA, Tavernelli I, Rothlisberger U.

J Phys Chem B. 2007 Aug 30;111(34):10248-52. Epub 2007 Aug 3.

PMID:
17676788
19.
20.

Statistical mechanical derivation of Jarzynski's identity for thermostated non-Hamiltonian dynamics.

Cuendet MA.

Phys Rev Lett. 2006 Mar 31;96(12):120602. Epub 2006 Mar 31.

PMID:
16605888
21.

Comparison of the in vitro estrogenic activities of compounds from hops (Humulus lupulus) and red clover (Trifolium pratense).

Overk CR, Yao P, Chadwick LR, Nikolic D, Sun Y, Cuendet MA, Deng Y, Hedayat AS, Pauli GF, Farnsworth NR, van Breemen RB, Bolton JL.

J Agric Food Chem. 2005 Aug 10;53(16):6246-53.

22.

[THERAPEUTIC VISUSCOPE?].

CUENDET MA.

Ophthalmologica. 1964;147:176-9. French. No abstract available.

PMID:
14133398

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