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Items: 17

1.

Crystal Structure Prediction via Basin-Hopping Global Optimization Employing Tiny Periodic Simulation Cells, with Application to Water-Ice.

Burnham CJ, English NJ.

J Chem Theory Comput. 2019 Jun 11;15(6):3889-3900. doi: 10.1021/acs.jctc.9b00073. Epub 2019 May 14.

PMID:
31084025
2.

Controlling ionic conductivity through transprotein electropores in human aquaporin 4: a non-equilibrium molecular-dynamics study.

Bernardi M, Marracino P, Liberti M, Gárate JA, Burnham CJ, Apollonio F, English NJ.

Phys Chem Chem Phys. 2019 Feb 6;21(6):3339-3346. doi: 10.1039/c8cp06643d.

PMID:
30688325
3.

Human aquaporin 4 gating dynamics under axially oriented electric-field impulses: A non-equilibrium molecular-dynamics study.

Bernardi M, Marracino P, Ghaani MR, Liberti M, Del Signore F, Burnham CJ, Gárate JA, Apollonio F, English NJ.

J Chem Phys. 2018 Dec 28;149(24):245102. doi: 10.1063/1.5044665.

PMID:
30599740
4.

Transprotein-Electropore Characterization: A Molecular Dynamics Investigation on Human AQP4.

Marracino P, Bernardi M, Liberti M, Del Signore F, Trapani E, Gárate JA, Burnham CJ, Apollonio F, English NJ.

ACS Omega. 2018 Nov 30;3(11):15361-15369. doi: 10.1021/acsomega.8b02230. Epub 2018 Nov 13.

5.

Does Local Structure Bias How a Crystal Nucleus Evolves?

Hall KW, Zhang Z, Burnham CJ, Guo GJ, Carpendale S, English NJ, Kusalik PG.

J Phys Chem Lett. 2018 Dec 20;9(24):6991-6998. doi: 10.1021/acs.jpclett.8b03115. Epub 2018 Dec 3.

PMID:
30484659
6.

Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics.

Burnham CJ, Futera Z, English NJ.

J Chem Phys. 2018 Mar 14;148(10):102323. doi: 10.1063/1.4999909.

PMID:
29544277
7.

Electro-nucleation of water nano-droplets in No Man's Land to fault-free ice Ic.

Nandi PK, Burnham CJ, English NJ.

Phys Chem Chem Phys. 2018 Mar 28;20(12):8042-8053. doi: 10.1039/c7cp07406a. Epub 2018 Mar 7.

PMID:
29513305
8.

Electro-suppression of water nano-droplets' solidification in no man's land: Electromagnetic fields' entropic trapping of supercooled water.

Nandi PK, Burnham CJ, English NJ.

J Chem Phys. 2018 Jan 28;148(4):044503. doi: 10.1063/1.5004509.

PMID:
29390822
9.

Electropumping of Water Through Human Aquaporin 4 by Circularly Polarized Electric Fields: Dramatic Enhancement and Control Revealed by Non-Equilibrium Molecular Dynamics.

Burnham CJ, English NJ.

J Phys Chem Lett. 2017 Oct 5;8(19):4646-4651. doi: 10.1021/acs.jpclett.7b02323. Epub 2017 Sep 14.

PMID:
28905623
10.

Quantum and classical inter-cage hopping of hydrogen molecules in clathrate hydrate: temperature and cage-occupation effects.

Burnham CJ, Futera Z, English NJ.

Phys Chem Chem Phys. 2016 Dec 21;19(1):717-728. doi: 10.1039/c6cp06531g.

PMID:
27921106
11.

Human Aquaporin 4 Gating Dynamics under Perpendicularly-Oriented Electric-Field Impulses: A Molecular Dynamics Study.

Marracino P, Liberti M, Trapani E, Burnham CJ, Avena M, Garate JA, Apollonio F, English NJ.

Int J Mol Sci. 2016 Jul 14;17(7). pii: E1133. doi: 10.3390/ijms17071133.

12.
13.

Communication: Librational dynamics in water, sI and sII clathrate hydrates, and ice Ih: Molecular-dynamics insights.

Burnham CJ, English NJ.

J Chem Phys. 2016 Feb 7;144(5):051101. doi: 10.1063/1.4941330.

PMID:
26851900
14.

The properties of ion-water clusters. II. Solvation structures of Na+, Cl-, and H+ clusters as a function of temperature.

Burnham CJ, Petersen MK, Day TJ, Iyengar SS, Voth GA.

J Chem Phys. 2006 Jan 14;124(2):024327.

PMID:
16422603
15.

The properties of ion-water clusters. I. The protonated 21-water cluster.

Iyengar SS, Petersen MK, Day TJ, Burnham CJ, Teige VE, Voth GA.

J Chem Phys. 2005 Aug 22;123(8):084309.

PMID:
16164293
16.

Anomalously soft dynamics of water in a nanotube: a revelation of nanoscale confinement.

Kolesnikov AI, Zanotti JM, Loong CK, Thiyagarajan P, Moravsky AP, Loutfy RO, Burnham CJ.

Phys Rev Lett. 2004 Jul 16;93(3):035503. Epub 2004 Jul 14.

PMID:
15323833
17.

Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching.

Izvekov S, Parrinello M, Burnham CJ, Voth GA.

J Chem Phys. 2004 Jun 15;120(23):10896-913.

PMID:
15268120

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