Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 32

1.

Accurate Determination of Cavitand Binding Free Energies via Unrestrained Advanced Sampling.

Leonhard AC, Whitmer JK.

J Chem Theory Comput. 2019 Nov 12;15(11):5761-5768. doi: 10.1021/acs.jctc.9b00348. Epub 2019 Oct 11.

PMID:
31566977
2.

Novel elastic response in twist-bend nematic models.

Shi J, Sidky H, Whitmer JK.

Soft Matter. 2019 Oct 23;15(41):8219-8226. doi: 10.1039/c9sm01395d.

PMID:
31495852
3.

Explicit Ion Effects on the Charge and Conformation of Weak Polyelectrolytes.

Rathee VS, Sidky H, Sikora BJ, Whitmer JK.

Polymers (Basel). 2019 Jan 21;11(1). pii: E183. doi: 10.3390/polym11010183.

4.

Dynamics and structure of colloidal aggregates under microchannel flow.

Han M, Whitmer JK, Luijten E.

Soft Matter. 2019 Jan 28;15(4):744-751. doi: 10.1039/c8sm01451e. Epub 2019 Jan 11.

PMID:
30633289
5.

Role of Associative Charging in the Entropy-Energy Balance of Polyelectrolyte Complexes.

Rathee VS, Sidky H, Sikora BJ, Whitmer JK.

J Am Chem Soc. 2018 Nov 14;140(45):15319-15328. doi: 10.1021/jacs.8b08649. Epub 2018 Oct 30.

PMID:
30351015
6.

Hierarchical Coupling of First-Principles Molecular Dynamics with Advanced Sampling Methods.

Sevgen E, Giberti F, Sidky H, Whitmer JK, Galli G, Gygi F, de Pablo JJ.

J Chem Theory Comput. 2018 Jun 12;14(6):2881-2888. doi: 10.1021/acs.jctc.8b00192. Epub 2018 May 14.

PMID:
29694787
7.

Adaptive enhanced sampling by force-biasing using neural networks.

Guo AZ, Sevgen E, Sidky H, Whitmer JK, Hubbell JA, de Pablo JJ.

J Chem Phys. 2018 Apr 7;148(13):134108. doi: 10.1063/1.5020733.

PMID:
29626875
8.

In Silico Measurement of Elastic Moduli of Nematic Liquid Crystals.

Sidky H, de Pablo JJ, Whitmer JK.

Phys Rev Lett. 2018 Mar 9;120(10):107801. doi: 10.1103/PhysRevLett.120.107801.

PMID:
29570343
9.

Weak polyelectrolyte complexation driven by associative charging.

Rathee VS, Zervoudakis AJ, Sidky H, Sikora BJ, Whitmer JK.

J Chem Phys. 2018 Mar 21;148(11):114901. doi: 10.1063/1.5017941.

PMID:
29566508
10.

Learning free energy landscapes using artificial neural networks.

Sidky H, Whitmer JK.

J Chem Phys. 2018 Mar 14;148(10):104111. doi: 10.1063/1.5018708.

PMID:
29544298
11.

SSAGES: Software Suite for Advanced General Ensemble Simulations.

Sidky H, Colón YJ, Helfferich J, Sikora BJ, Bezik C, Chu W, Giberti F, Guo AZ, Jiang X, Lequieu J, Li J, Moller J, Quevillon MJ, Rahimi M, Ramezani-Dakhel H, Rathee VS, Reid DR, Sevgen E, Thapar V, Webb MA, Whitmer JK, de Pablo JJ.

J Chem Phys. 2018 Jan 28;148(4):044104. doi: 10.1063/1.5008853.

PMID:
29390830
12.

Charge Transport and Phase Behavior of Imidazolium-Based Ionic Liquid Crystals from Fully Atomistic Simulations.

Quevillon MJ, Whitmer JK.

Materials (Basel). 2018 Jan 2;11(1). pii: E64. doi: 10.3390/ma11010064.

13.

The Emergent Nematic Phase in Ionic Chromonic Liquid Crystals.

Sidky H, Whitmer JK.

J Phys Chem B. 2017 Jul 13;121(27):6691-6698. doi: 10.1021/acs.jpcb.7b03113. Epub 2017 Jul 3.

PMID:
28613880
14.

Elastic response and phase behavior in binary liquid crystal mixtures.

Sidky H, Whitmer JK.

Soft Matter. 2016 May 11;12(19):4489-98. doi: 10.1039/c5sm03107a.

PMID:
27093188
15.

Surface Adsorption in Nonpolarizable Atomic Models.

Whitmer JK, Joshi AA, Carlton RJ, Abbott NL, de Pablo JJ.

J Chem Theory Comput. 2014 Dec 9;10(12):5616-24. doi: 10.1021/ct5005406.

PMID:
26583244
16.

Sculpting bespoke mountains: Determining free energies with basis expansions.

Whitmer JK, Fluitt AM, Antony L, Qin J, McGovern M, de Pablo JJ.

J Chem Phys. 2015 Jul 28;143(4):044101. doi: 10.1063/1.4927147.

PMID:
26233101
17.

Chirality-selected phase behaviour in ionic polypeptide complexes.

Perry SL, Leon L, Hoffmann KQ, Kade MJ, Priftis D, Black KA, Wong D, Klein RA, Pierce CF 3rd, Margossian KO, Whitmer JK, Qin J, de Pablo JJ, Tirrell M.

Nat Commun. 2015 Jan 14;6:6052. doi: 10.1038/ncomms7052.

18.

Basis function sampling: a new paradigm for material property computation.

Whitmer JK, Chiu CC, Joshi AA, de Pablo JJ.

Phys Rev Lett. 2014 Nov 7;113(19):190602. Epub 2014 Nov 7.

PMID:
25415892
19.

Coarse-grained modeling of DNA curvature.

Freeman GS, Hinckley DM, Lequieu JP, Whitmer JK, de Pablo JJ.

J Chem Phys. 2014 Oct 28;141(16):165103. doi: 10.1063/1.4897649.

PMID:
25362344
20.

DNA shape dominates sequence affinity in nucleosome formation.

Freeman GS, Lequieu JP, Hinckley DM, Whitmer JK, de Pablo JJ.

Phys Rev Lett. 2014 Oct 17;113(16):168101. Epub 2014 Oct 14.

PMID:
25361282
21.

Measuring liquid crystal elastic constants with free energy perturbations.

Joshi AA, Whitmer JK, Guzmán O, Abbott NL, de Pablo JJ.

Soft Matter. 2014 Feb 14;10(6):882-93. doi: 10.1039/c3sm51919h.

PMID:
24837037
22.

Nematic-field-driven positioning of particles in liquid crystal droplets.

Whitmer JK, Wang X, Mondiot F, Miller DS, Abbott NL, de Pablo JJ.

Phys Rev Lett. 2013 Nov 27;111(22):227801. Epub 2013 Nov 26.

23.

An experimentally-informed coarse-grained 3-Site-Per-Nucleotide model of DNA: structure, thermodynamics, and dynamics of hybridization.

Hinckley DM, Freeman GS, Whitmer JK, de Pablo JJ.

J Chem Phys. 2013 Oct 14;139(14):144903. doi: 10.1063/1.4822042.

24.

Liquid-crystal mediated nanoparticle interactions and gel formation.

Whitmer JK, Joshi AA, Roberts TF, de Pablo JJ.

J Chem Phys. 2013 May 21;138(19):194903. doi: 10.1063/1.4802774. Erratum in: J Chem Phys. 2014 Jul 14;141(2):029901.

25.

Modeling the polydomain-monodomain transition of liquid crystal elastomers.

Whitmer JK, Roberts TF, Shekhar R, Abbott NL, de Pablo JJ.

Phys Rev E Stat Nonlin Soft Matter Phys. 2013 Feb;87(2):020502. Epub 2013 Feb 13.

26.

Isotropic-nematic phase transition in the Lebwohl-Lasher model from density of states simulations.

Shekhar R, Whitmer JK, Malshe R, Moreno-Razo JA, Roberts TF, de Pablo JJ.

J Chem Phys. 2012 Jun 21;136(23):234503. doi: 10.1063/1.4722209.

27.

Influence of hydrodynamics on cluster formation in colloid-polymer mixtures.

Whitmer JK, Luijten E.

J Phys Chem B. 2011 Jun 9;115(22):7294-300. doi: 10.1021/jp111388m. Epub 2011 May 16.

PMID:
21574557
28.

Triblock colloids for directed self-assembly.

Chen Q, Diesel E, Whitmer JK, Bae SC, Luijten E, Granick S.

J Am Chem Soc. 2011 May 25;133(20):7725-7. doi: 10.1021/ja202360g. Epub 2011 May 3.

PMID:
21513357
29.

Fluid-solid boundary conditions for multiparticle collision dynamics.

Whitmer JK, Luijten E.

J Phys Condens Matter. 2010 Mar 17;22(10):104106. doi: 10.1088/0953-8984/22/10/104106. Epub 2010 Feb 23.

PMID:
21389440
30.

Sedimentation of aggregating colloids.

Whitmer JK, Luijten E.

J Chem Phys. 2011 Jan 21;134(3):034510. doi: 10.1063/1.3525923.

PMID:
21261371
31.

Supracolloidal reaction kinetics of Janus spheres.

Chen Q, Whitmer JK, Jiang S, Bae SC, Luijten E, Granick S.

Science. 2011 Jan 14;331(6014):199-202. doi: 10.1126/science.1197451.

32.

Adsorption at the liquid-vapor surface of a binary liquid mixture.

Whitmer JK, Kiselev SB, Law BM.

J Chem Phys. 2005 Nov 22;123(20):204720.

PMID:
16351306

Supplemental Content

Loading ...
Support Center