Publications
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OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation.
Eastman P,
Friedrichs MS, Chodera JD, Radmer RJ, Bruns CM, Ku JP, Beauchamp KA, Lane TJ, Wang LP, Shukla D, Tye T, Houston M, Stich T, Klein C, Shirts MR, Pande VS.
J Chem Theory Comput.
2013;
9
(1):
461-469
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To milliseconds and beyond: challenges in the simulation of protein folding.
Lane TJ,
Shukla D, Beauchamp KA, Pande VS.
Curr Opin Struct Biol.
2013;
23
(1):
58-65
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Arginine and the Hofmeister Series: the role of ion-ion interactions in protein aggregation suppression.
Schneider CP,
Shukla D, Trout BL.
J Phys Chem B.
2011;
115
(22):
7447-58
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Complex Interactions between Molecular Ions in Solution and Their Effect on Protein Stability
Diwakar Shukla,
Curtiss P. Schneider, Bernhardt L. Trout.
J. Am. Chem. Soc..
2011
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Effect of PAMAM Dendrimer Salts on Protein Stability
Diwakar Shukla,
Curtiss P. Schneider, Bernhardt L. Trout.
J. Phys. Chem. Lett..
2011;
2
(14):
1782-1788
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Molecular Level Insight Into Intra-Solvent Interaction Effects on Protein Stability and Aggregation
Diwakar Shukla,
Curtiss P. Schneider, Bernhardt L. Trout.
Adv. Drug Deliver. Rev..
2011:
63
1074-1085
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Preferential interaction coefficients of proteins in aqueous arginine solutions and their molecular origins.
Shukla D,
Trout BL.
J Phys Chem B.
2011;
115
(5):
1243-53
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Understanding the Synergistic Effect of Arginine and Glutamic Acid Mixtures on Protein Solubility.
Diwakar Shukla,
Curtiss P. Schneider, Bernhardt L. Trout.
J. Phys. Chem B.
2011;
115
(41):
11831-11839
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Understanding the role of arginine as an eluent in affinity chromatography via molecular computations.
Shukla D,
Zamolo L, Cavallotti C, Trout BL.
J Phys Chem B.
2011;
115
(11):
2645-54
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Interaction of arginine with proteins and the mechanism by which it inhibits aggregation.
Shukla D,
Trout BL.
J Phys Chem B.
2010;
114
(42):
13426-38
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Modeling of Formation of Nanoparticles in Reverse Micellar Systems: Ostwald Ripening of Silver Halide Particles.
Shukla D,
Joshi AA, Mehra A.
Langmuir.
2009
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Modeling of formation of nanoparticles in reverse micellar systems: Ostwald ripening of silver halide particles.
Shukla D,
Joshi AA, Mehra A.
Langmuir.
2009;
25
(6):
3786-93
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Molecular computations of preferential interaction coefficients of proteins.
Shukla D,
Shinde C, Trout BL.
J Phys Chem B.
2009;
113
(37):
12546-54
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CaCO3 Nanoparticle Synthesis by Carbonation of Lime Solution in Microemulsion Systems
A. K. Sugih,
D. Shukla, H. J. Heeres, A. Mehra.
Nanotechnology.
2007;
18
(035607)
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A Model for Particle Coagulation in Reverse Micelles with a Size Dependent Coagulation Rate
D. Shukla,
A. Mehra.
Nanotechnology.
2006:
17
261-267
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A Monte Carlo Model for the Formation of Core−Shell Nanocrystals in Reverse Micellar Systems
R. Jain,
D. Shukla, A. Mehra.
Ind. Eng. Chem. Res..
2006;
45
(7):
2249-2254
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Modeling shell formation in core-shell nanocrystals in reverse micelle systems.
Shukla D,
Mehra A.
Langmuir.
2006;
22
(23):
9500-6
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Coagulation of nanoparticles in reverse micellar systems: a Monte Carlo model.
Jain R,
Shukla D, Mehra A.
Langmuir.
2005;
21
(24):
11528-33
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