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Items: 1 to 20 of 166

1.

Shifts in the selectivity filter dynamics cause modal gating in K+ channels.

Jekhmane S, Medeiros-Silva J, Li J, Kümmerer F, Müller-Hermes C, Baldus M, Roux B, Weingarth M.

Nat Commun. 2019 Jan 10;10(1):123. doi: 10.1038/s41467-018-07973-6.

2.

Proton Countertransport and Coupled Gating in the Sarcoplasmic Reticulum Calcium Pump.

Rui H, Das A, Nakamoto R, Roux B.

J Mol Biol. 2018 Dec 7;430(24):5050-5065. doi: 10.1016/j.jmb.2018.10.014. Epub 2018 Oct 26.

PMID:
30539761
3.

Molecular Dynamics of Ion Conduction through the Selectivity Filter of the NaVAb Sodium Channel.

Callahan KM, Roux B.

J Phys Chem B. 2018 Nov 8;122(44):10126-10142. doi: 10.1021/acs.jpcb.8b09678. Epub 2018 Oct 29.

PMID:
30351118
4.

Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages.

Loeffler HH, Bosisio S, Duarte Ramos Matos G, Suh D, Roux B, Mobley DL, Michel J.

J Chem Theory Comput. 2018 Nov 13;14(11):5567-5582. doi: 10.1021/acs.jctc.8b00544. Epub 2018 Oct 22.

PMID:
30289712
5.

1H, 15N, and 13C resonance assignments of the intrinsically disordered SH4 and Unique domains of Hck.

Pond MP, Blachowicz L, Roux B.

Biomol NMR Assign. 2018 Oct 4. doi: 10.1007/s12104-018-9854-z. [Epub ahead of print]

PMID:
30284668
6.

Reduced Free Energy Perturbation/Hamiltonian Replica Exchange Molecular Dynamics Method with Unbiased Alchemical Thermodynamic Axis.

Jiang W, Thirman J, Jo S, Roux B.

J Phys Chem B. 2018 Oct 18;122(41):9435-9442. doi: 10.1021/acs.jpcb.8b03277. Epub 2018 Oct 3.

PMID:
30253098
7.

Corrigendum to "A Catalytically-Disabled Double Mutant of Src Tyrosine Kinase Can Be Stabilized into an Active-Like Conformation." J. Mol. Biol. 430(6) (Mar 16 2018), 881-889.

Meng Y, Ahuja LG, Kornev AP, Taylor SS, Roux B.

J Mol Biol. 2018 Oct 19;430(21):4439. doi: 10.1016/j.jmb.2018.09.001. Epub 2018 Sep 13. No abstract available.

PMID:
30220583
8.

A generalized linear response framework for expanded ensemble and replica exchange simulations.

Radak BK, Suh D, Roux B.

J Chem Phys. 2018 Aug 21;149(7):072315. doi: 10.1063/1.5027494.

PMID:
30134700
9.

Rapid constriction of the selectivity filter underlies C-type inactivation in the KcsA potassium channel.

Li J, Ostmeyer J, Cuello LG, Perozo E, Roux B.

J Gen Physiol. 2018 Oct 1;150(10):1408-1420. doi: 10.1085/jgp.201812082. Epub 2018 Aug 2.

PMID:
30072373
10.

Preformed Vascular Networks Survive and Enhance Vascularization in Critical Sized Cranial Defects.

Roux BM, Akar B, Zhou W, Stojkova K, Barrera B, Brankov J, Brey EM.

Tissue Eng Part A. 2018 Nov;24(21-22):1603-1615. doi: 10.1089/ten.TEA.2017.0493. Epub 2018 Oct 12.

PMID:
30019616
11.

Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with Mg2.

Villa F, MacKerell AD Jr, Roux B, Simonson T.

J Phys Chem A. 2018 Jul 26;122(29):6147-6155. doi: 10.1021/acs.jpca.8b04418. Epub 2018 Jul 18.

PMID:
29966419
12.

Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation model.

Aleksandrov A, Lin FY, Roux B, MacKerell AD Jr.

J Comput Chem. 2018 Aug 15;39(22):1707-1719. doi: 10.1002/jcc.25345. Epub 2018 May 8.

PMID:
29737546
13.

Optimized Lennard-Jones Parameters for Druglike Small Molecules.

Boulanger E, Huang L, Rupakheti C, MacKerell AD Jr, Roux B.

J Chem Theory Comput. 2018 Jun 12;14(6):3121-3131. doi: 10.1021/acs.jctc.8b00172. Epub 2018 May 7.

14.

Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator.

Lin FY, Lopes PEM, Harder E, Roux B, MacKerell AD Jr.

J Chem Inf Model. 2018 May 29;58(5):993-1004. doi: 10.1021/acs.jcim.8b00132. Epub 2018 Apr 17.

PMID:
29624370
15.

Predicting the Conformational Variability of Abl Tyrosine Kinase using Molecular Dynamics Simulations and Markov State Models.

Meng Y, Gao C, Clawson DK, Atwell S, Russell M, Vieth M, Roux B.

J Chem Theory Comput. 2018 May 8;14(5):2721-2732. doi: 10.1021/acs.jctc.7b01170. Epub 2018 Apr 3.

16.

A Catalytically Disabled Double Mutant of Src Tyrosine Kinase Can Be Stabilized into an Active-Like Conformation.

Meng Y, Ahuja LG, Kornev AP, Taylor SS, Roux B.

J Mol Biol. 2018 Mar 16;430(6):881-889. doi: 10.1016/j.jmb.2018.01.019. Epub 2018 Feb 2. Erratum in: J Mol Biol. 2018 Oct 19;430(21):4439.

PMID:
29410316
17.

Enhanced configurational sampling with hybrid non-equilibrium molecular dynamics-Monte Carlo propagator.

Suh D, Radak BK, Chipot C, Roux B.

J Chem Phys. 2018 Jan 7;148(1):014101. doi: 10.1063/1.5004154.

PMID:
29306299
18.

Water Flux Induced Reorientation of Liquid Crystals.

Ramezani-Dakhel H, Sadati M, Zhang R, Rahimi M, Kurtenbach K, Roux B, de Pablo JJ.

ACS Cent Sci. 2017 Dec 27;3(12):1345-1349. doi: 10.1021/acscentsci.7b00495. Epub 2017 Dec 15.

19.

Graph-Theoretic Analysis of Monomethyl Phosphate Clustering in Ionic Solutions.

Han K, Venable RM, Bryant AM, Legacy CJ, Shen R, Li H, Roux B, Gericke A, Pastor RW.

J Phys Chem B. 2018 Feb 1;122(4):1484-1494. doi: 10.1021/acs.jpcb.7b10730. Epub 2018 Jan 22.

PMID:
29293344
20.

Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems.

Radak BK, Chipot C, Suh D, Jo S, Jiang W, Phillips JC, Schulten K, Roux B.

J Chem Theory Comput. 2017 Dec 12;13(12):5933-5944. doi: 10.1021/acs.jctc.7b00875. Epub 2017 Nov 22.

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