Leela S Dodda
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Explore the profile of Leela S Dodda including associated specialties, affiliations and a list of published articles.
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6
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360
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Recent Articles
1.
Horton J, Allen A, Dodda L, Cole D
J Chem Inf Model
. 2019 Feb;
59(4):1366-1381.
PMID: 30742438
Modern molecular mechanics force fields are widely used for modeling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. However, for molecules outside the...
2.
Dodda L, Tirado-Rives J, Jorgensen W
J Phys Chem B
. 2018 Dec;
123(8):1741-1748.
PMID: 30571126
Non-nucleoside inhibitors of HIV-1 reverse transcriptase (NNRTIs), which bind to an allosteric site 10-15 Å from the polymerase active site, play a central role in anti-HIV chemotherapy. Though NNRTIs have...
3.
Dodda L, Cabeza de Vaca I, Tirado-Rives J, Jorgensen W
Nucleic Acids Res
. 2017 Apr;
45(W1):W331-W336.
PMID: 28444340
The accurate calculation of protein/nucleic acid-ligand interactions or condensed phase properties by force field-based methods require a precise description of the energetics of intermolecular interactions. Despite the progress made in...
4.
Dodda L, Vilseck J, Tirado-Rives J, Jorgensen W
J Phys Chem B
. 2017 Feb;
121(15):3864-3870.
PMID: 28224794
The quality of the 1.14*CM1A and 1.20*CM5 charge models was evaluated for calculations of free energies of hydration. For a set of 426 neutral molecules, 1.14*CM1A and 1.20*CM5 yield MADs...
5.
Dodda L, Vilseck J, Cutrona K, Jorgensen W
J Chem Theory Comput
. 2015 Nov;
11(9):4273-82.
PMID: 26575922
Partial atomic charges for neutral molecules from quantum mechanical calculations are typically scaled for use in molecular modeling of liquid-phase systems. Optimal scale factors of 1.14 for CM1A and 1.27...
6.
Dodda L, Lourderaj U
Phys Chem Chem Phys
. 2013 Sep;
15(40):17479-86.
PMID: 24026337
Study of the dynamics of H2CO confined within graphene sheets and sensing of H2CO by graphene require an analytic representation of the intermolecular potential between H2CO and graphene. To develop...