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Bankura, Arindam, Klein, Michael L., Carnevale, Vincenzo (2013) Proton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics. Chemical Physics, 422. 156-164 doi:10.1016/j.chemphys.2013.03.006

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Reference TypeJournal (article/letter/editorial)
TitleProton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics
JournalChemical Physics
AuthorsBankura, ArindamAuthor
Klein, Michael L.Author
Carnevale, VincenzoAuthor
Year2013 (August)Volume422
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2013.03.006Search in ResearchGate
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Mindat Ref. ID5963460Long-form Identifiermindat:1:5:5963460:5
GUID0
Full ReferenceBankura, Arindam, Klein, Michael L., Carnevale, Vincenzo (2013) Proton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics. Chemical Physics, 422. 156-164 doi:10.1016/j.chemphys.2013.03.006
Plain TextBankura, Arindam, Klein, Michael L., Carnevale, Vincenzo (2013) Proton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics. Chemical Physics, 422. 156-164 doi:10.1016/j.chemphys.2013.03.006
In(n.d.) Chemical Physics Vol. 422. Elsevier BV

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Bankura, Arindam, Carnevale, Vincenzo, Klein, Michael L. (2013) Hydration structure of salt solutions fromab initiomolecular dynamics. The Journal of Chemical Physics, 138 (1). 14501pp. doi:10.1063/1.4772761
Bankura, Arindam, Karmakar, Anwesa, Carnevale, Vincenzo, Chandra, Amalendu, Klein, Michael L. (2014) Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics. The Journal of Physical Chemistry C, 118 (50). 29401-29411 doi:10.1021/jp506120t
Bankura, Arindam, Carnevale, Vincenzo, Klein, Michael L. (2014) Hydration structure of Na+and K+fromab initiomolecular dynamics based on modern density functional theory. Molecular Physics, 112. 1448-1456 doi:10.1080/00268976.2014.905721
Bankura, Arindam, Chandra, Amalendu (2012) Hydration structure and dynamics of a hydroxide ion in water clusters of varying size and temperature: Quantum chemical and ab initio molecular dynamics studies. Chemical Physics, 400. 154-164 doi:10.1016/j.chemphys.2012.03.016
Dewan, Shalaka, Carnevale, Vincenzo, Bankura, Arindam, Eftekhari-Bafrooei, Ali, Fiorin, Giacomo, Klein, Michael L., Borguet, Eric (2014) Structure of Water at Charged Interfaces: A Molecular Dynamics Study. Langmuir, 30. 8056-8065 doi:10.1021/la5011055
Carnevale, Vincenzo, Fiorin, Giacomo, Levine, Benjamin G., DeGrado, William F., Klein, Michael L. (2010) Multiple Proton Confinement in the M2 Channel from the Influenza A Virus. The Journal of Physical Chemistry C, 114 (48). 20856-20863 doi:10.1021/jp107431g
Dong, Hao, Fiorin, Giacomo, DeGrado, William F., Klein, Michael L. (2014) Proton Release from the Histidine-Tetrad in the M2 Channel of the Influenza A Virus. The Journal of Physical Chemistry B, 118 (44). 12644-12651 doi:10.1021/jp5102225
Ivanov, Ivaylo, Klein, Michael L. (2002) Deprotonation of a Histidine Residue in Aqueous Solution Using Constrained Ab Initio Molecular Dynamics. Journal Of The American Chemical Society, 124 (45) 13380-13381 doi:10.1021/ja027972m
Bankura, Arindam, Chandra, Amalendu (2011) A first principles theoretical study of the hydration structure and dynamics of an excess proton in water clusters of varying size and temperature. Chemical Physics, 387. 92-102 doi:10.1016/j.chemphys.2011.07.008
Wang, Jun, Ma, Chunlong, Fiorin, Giacomo, Carnevale, Vincenzo, Wang, Tuo, Hu, Fanghao, Lamb, Robert A., Pinto, Lawrence H., Hong, Mei, Klein, Michael L., DeGrado, William F. (2011) Molecular Dynamics Simulation Directed Rational Design of Inhibitors Targeting Drug-Resistant Mutants of Influenza A Virus M2. Journal Of The American Chemical Society, 133 (32) 12834-12841 doi:10.1021/ja204969m
Bankura, Arindam, Chandra, Amalendu (2015) Proton transfer through hydrogen bonds in two-dimensional water layers: A theoretical study based on ab initio and quantum-classical simulations. The Journal of Chemical Physics, 142 (4). 44701pp. doi:10.1063/1.4905495
 
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