Ab Initio Molecular Dynamics Simulations of Amino Acids in Aqueous Solutions: Estimating pKa Values from Metadynamics Sampling

Anil Kumar Tummanapelli; Sukumaran Vasudevan

doi:10.1021/acs.jpcb.5b05211

Ab Initio Molecular Dynamics Simulations of Amino Acids in Aqueous Solutions: Estimating pKa Values from Metadynamics Sampling

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.5b05211 ◽

2015 ◽

Vol 119 (37) ◽

pp. 12249-12255 ◽

Cited By ~ 15

Author(s):

Anil Kumar Tummanapelli ◽

Sukumaran Vasudevan

Keyword(s):

Molecular Dynamics ◽

Amino Acids ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Pka Values ◽

Dynamics Simulations

Download Full-text

Structural and Spectroscopic Properties of Methanediol in Aqueous Solutions from Quantum Chemistry Calculations and Ab Initio Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp510759r ◽

2015 ◽

Vol 119 (2) ◽

pp. 290-298 ◽

Cited By ~ 7

Author(s):

Pauline Delcroix ◽

Marco Pagliai ◽

Gianni Cardini ◽

Didier Bégué ◽

Benjamin Hanoune

Keyword(s):

Molecular Dynamics ◽

Quantum Chemistry ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Spectroscopic Properties ◽

Ab Initio Molecular Dynamics ◽

Quantum Chemistry Calculations ◽

Dynamics Simulations

Download Full-text

Establishment of the Potential of Zero Charge of Metals in Aqueous Solutions: Different Faces of Water Revealed by Ab Initio Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c11089 ◽

2021 ◽

Vol 125 (7) ◽

pp. 3972-3979

Author(s):

Peng Li ◽

Jun Huang ◽

Youcheng Hu ◽

Shengli Chen

Keyword(s):

Molecular Dynamics ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Potential Of Zero Charge ◽

Zero Charge ◽

Dynamics Simulations

Download Full-text

Hydrated Electron Transfer to Nucleobases in Aqueous Solutions Revealed by Ab Initio Molecular Dynamics Simulations

ChemPhysChem ◽

10.1002/cphc.201500040 ◽

2015 ◽

Vol 16 (11) ◽

pp. 2348-2356 ◽

Cited By ~ 4

Author(s):

Jing Zhao ◽

Mei Wang ◽

Aiyun Fu ◽

Hongfang Yang ◽

Yuxiang Bu

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Hydrated Electron ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

Hydration structure of As–III aqueous solutions from ab initio molecular dynamics simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.114056 ◽

2020 ◽

Vol 318 ◽

pp. 114056

Author(s):

Sangkha Borah ◽

P. Padma Kumar

Keyword(s):

Molecular Dynamics ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Hydration Structure ◽

Dynamics Simulations

Download Full-text

Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab Initio Molecular Dynamics Simulations and Quantum Chemistry Calculations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b06293 ◽

2015 ◽

Vol 119 (38) ◽

pp. 9785-9793 ◽

Cited By ~ 3

Author(s):

Pauline Delcroix ◽

Marco Pagliai ◽

Gianni Cardini ◽

Didier Bégué ◽

Benjamin Hanoune

Keyword(s):

Molecular Dynamics ◽

Raman Spectrum ◽

Quantum Chemistry ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Quantum Chemistry Calculations ◽

Dynamics Simulations

Download Full-text

Complexation of Zr and Hf monomers in supercritical aqueous solutions: Insights from ab initio molecular dynamics simulations

Chemical Geology ◽

10.1016/j.chemgeo.2014.10.012 ◽

2015 ◽

Vol 418 ◽

pp. 30-39 ◽

Cited By ~ 12

Author(s):

Sandro Jahn ◽

Julien Dubrail ◽

Max Wilke

Keyword(s):

Molecular Dynamics ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations

Scientific Reports ◽

10.1038/s41598-018-37333-9 ◽

2019 ◽

Vol 9 (1) ◽

Cited By ~ 3

Author(s):

Fei Gao ◽

Shiwu Gao

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Thermodynamic Stability ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations ◽

Magnetic States

Download Full-text

The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

Chemistry - A European Journal ◽

10.1002/chem.201102138 ◽

2012 ◽

Vol 18 (18) ◽

pp. 5612-5619 ◽

Cited By ~ 25

Author(s):

Gábor Kovács ◽

András Stirling ◽

Agustí Lledós ◽

Gregori Ujaque

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Active Species ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys

2006 HPCMP Users Group Conference (HPCMP-UGC'06) ◽

10.1109/hpcmp-ugc.2006.1 ◽

2006 ◽

Author(s):

Mark Asta ◽

Dallas Trinkle ◽

Christopher Woodward

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

Download Full-text