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Tummanapelli, Anil Kumar, Vasudevan, Sukumaran (2015) Ab Initio MD Simulations of the Brønsted Acidity of Glutathione in Aqueous Solutions: Predicting pKa Shifts of the Cysteine Residue. The Journal of Physical Chemistry B, 119 (49). 15353-15358 doi:10.1021/acs.jpcb.5b10093

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Reference TypeJournal (article/letter/editorial)
TitleAb Initio MD Simulations of the Brønsted Acidity of Glutathione in Aqueous Solutions: Predicting pKa Shifts of the Cysteine Residue
JournalThe Journal of Physical Chemistry B
AuthorsTummanapelli, Anil KumarAuthor
Vasudevan, SukumaranAuthor
Year2015 (December 10)Volume119
Issue49
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpcb.5b10093Search in ResearchGate
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Mindat Ref. ID3885910Long-form Identifiermindat:1:5:3885910:2
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Full ReferenceTummanapelli, Anil Kumar, Vasudevan, Sukumaran (2015) Ab Initio MD Simulations of the Brønsted Acidity of Glutathione in Aqueous Solutions: Predicting pKa Shifts of the Cysteine Residue. The Journal of Physical Chemistry B, 119 (49). 15353-15358 doi:10.1021/acs.jpcb.5b10093
Plain TextTummanapelli, Anil Kumar, Vasudevan, Sukumaran (2015) Ab Initio MD Simulations of the Brønsted Acidity of Glutathione in Aqueous Solutions: Predicting pKa Shifts of the Cysteine Residue. The Journal of Physical Chemistry B, 119 (49). 15353-15358 doi:10.1021/acs.jpcb.5b10093
In(2015, December) The Journal of Physical Chemistry B Vol. 119 (49) American Chemical Society (ACS)

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Tummanapelli, Anil Kumar, Vasudevan, Sukumaran (2015) Ab Initio Molecular Dynamics Simulations of Amino Acids in Aqueous Solutions: Estimating pKa Values from Metadynamics Sampling. The Journal of Physical Chemistry B, 119 (37). 12249-12255 doi:10.1021/acs.jpcb.5b05211
Arunachalam, Vaishali, Tummanapelli, Anil Kumar, Vasudevan, Sukumaran (2019) The multiple dissociation constants of glutathione disulfide: interpreting experimental pH-titration curves with ab initio MD simulations. Physical Chemistry Chemical Physics, 21 (18). 9212-9217 doi:10.1039/c9cp00761j
Tummanapelli, Anil Kumar, Vasudevan, Sukumaran (2014) Dissociation Constants of Weak Acids from ab Initio Molecular Dynamics Using Metadynamics: Influence of the Inductive Effect and Hydrogen Bonding on pKa Values. The Journal of Physical Chemistry B, 118 (47). 13651-13657 doi:10.1021/jp5088898
Tummanapelli, Anil Kumar, Vasudevan, Sukumaran (2015) Estimating successive pKa values of polyprotic acids from ab initio molecular dynamics using metadynamics: the dissociation of phthalic acid and its isomers. Physical Chemistry Chemical Physics, 17 (9). 6383-6388 doi:10.1039/c4cp06000h
Kumar Tummanapelli, Anil, Vasudevan, Sukumaran (2013) Communication: Benzene dimer—The free energy landscape. The Journal of Chemical Physics, 139 (20). 201102pp. doi:10.1063/1.4834855
Dutta, Dipak, Tummanapelli, Anil Kumar, Vasudevan, Sukumaran (2013) Charge-Transfer-Driven Inclusion of Neutral TCNQ Molecules in the Galleries of a Layered Double Hydroxide: An Experimental and Computational Study. The Journal of Physical Chemistry C, 117 (8). 3930-3939 doi:10.1021/jp3123488
Stirnemann, Guillaume, Duboué-Dijon, Elise, Laage, Damien (2017) Ab Initio Simulations of Water Dynamics in Aqueous TMAO Solutions: Temperature and Concentration Effects. The Journal of Physical Chemistry B, 121 (49). 11189-11197 doi:10.1021/acs.jpcb.7b09989
Ghanghas, Ritu, Jindal, Aman, Vasudevan, Sukumaran (2018) Distinguishing Intra- and Intermolecular Interactions in Liquid 1,2-Ethanediol by1H NMR and Ab Initio Molecular Dynamics. The Journal of Physical Chemistry B, 122 (42). 9757-9762 doi:10.1021/acs.jpcb.8b07750
Tummanapelli, Anil Kumar, Vasudevan, Sukumaran (2014) Response to “Comment on ‘Communication: Benzene dimer–-The free energy landscape’” [J. Chem. Phys. 140, 227101 (2014)]. The Journal of Chemical Physics, 140 (22). 227102pp. doi:10.1063/1.4882016
Shukla, Shashi Kant, Kumar, Anil (2015) Dissociation of Equimolar Mixtures of Aqueous Carboxylic Acids in Ionic Liquids: Role of Specific Interactions. The Journal of Physical Chemistry B, 119 (17). 5537-5545 doi:10.1021/acs.jpcb.5b00056
Wróbel, Piotr, Kubisiak, Piotr, Eilmes, Andrzej (2024) Ab Initio Molecular Dynamics Simulations of Aqueous LiTFSI Solutions─Structure, Hydrogen Bonding, and IR Spectra. The Journal of Physical Chemistry B, 128 (4) 1001-1011 doi:10.1021/acs.jpcb.3c06633
 
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