Adam A. Skelton

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	All	Since 2016
Citations	1052	738
h-index	18	16
i10-index	25	22

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20092010201120122013201420152016201720182019202020214 16 34 54 62 66 72 104 120 161 154 187 11

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Peter T. CummingsDepartment of Chemical and Biomolecular Engineering, Vanderbilt UniversityVerified email at vanderbilt.edu
James KubickiProfessor of Geological Sciences, University of Texas at El PasoVerified email at utep.edu
Paul FenterSenior Scientist & Group Leader, Director CEES-EFRC, Argonne National LaboratoryVerified email at anl.gov
Lukas VlcekJoint Institute for Computational Sciences, University of Tennessee, KnoxvilleVerified email at utk.edu
Jorge O. SofoProfessor of Physics and of Materials Science and Engineering, Penn StateVerified email at psu.edu
Nikhil Agrawal,Ph.D.Honorary Research Fellow, UKZNVerified email at ukzn.ac.za
Bahareh HonarparvarSchool of Pharmacy and Pharmacology, University of KwaZulu-Natal, Private Bag X54001, Durban, 4000, South AfricaVerified email at ukzn.ac.za
Prof. Tiffany WalshDeakin UniversityVerified email at deakin.edu.au
Mahmoud SolimanProfessor, University of Kwazulu-NatalVerified email at ukzn.ac.za
Nitin KumarColorado School of MinesVerified email at mines.edu
Larry AnovitzORNLVerified email at ornl.gov
Paul R. C. KentOak Ridge National LaboratoryVerified email at ornl.gov
Ian H WilliamsProfessor of Chemistry, University of BathVerified email at bath.ac.uk
Ondrej KroutilInstitute of Physics and Biophysics, Faculty of Science, University of South Bohemia in ČeskéVerified email at zsf.jcu.cz
Vijay M. KhedkarM. Pharm., Ph.D. (Pharmaceutical Chemistry)Verified email at vupune.ac.in
Adri van DuinProfessor of Mechanical Engineering, Penn State UniversityVerified email at psu.edu
Jessica KrogerVerified email at mail.uc.edu
Lilly SaleenaSRM UNIVERSITYVerified email at ktr.srmuniv.ac.in
Rebecca NotmanUniversity of WarwickVerified email at warwick.ac.uk

Adam A. Skelton

University of KwaZulu Natal

Verified email at ukzn.ac.za

Molecular Modelling and simulation


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Simulations of the quartz (1011)/water interface: a comparison of classical force fields, ab initio molecular dynamics, and X-ray reflectivity experiments AA Skelton, P Fenter, JD Kubicki, DJ Wesolowski, PT Cummings The Journal of Physical Chemistry C 115 (5), 2076-2088, 2011	142	2011
Interplay of sequence, conformation, and binding at the peptide− titania interface as mediated by water AA Skelton, T Liang, TR Walsh ACS applied materials & interfaces 1 (7), 1482-1491, 2009	134	2009
Ion pairing with linoleic acid simultaneously enhances encapsulation efficiency and antibacterial activity of vancomycin in solid lipid nanoparticles RS Kalhapure, C Mocktar, DR Sikwal, SJ Sonawane, MK Kathiravan, ... Colloids and Surfaces B: Biointerfaces 117, 303-311, 2014	68	2014
Computer simulations of quartz (101)–water interface over a range of pH values O Kroutil, Z Chval, AA Skelton, M Predota The Journal of Physical Chemistry C 119 (17), 9274-9286, 2015	63	2015
Investigating the quartz (1010)/water interface using classical and ab initio molecular dynamics AA Skelton, DJ Wesolowski, PT Cummings Langmuir 27 (14), 8700-8709, 2011	51	2011
Comment on “Structure and dynamics of liquid water on rutile TiO(110)” DJ Wesolowski, JO Sofo, AV Bandura, Z Zhang, E Mamontov, M Předota, ... Physical Review B 85 (16), 167401, 2012	48	2012
A new hypothesis for the dissolution mechanism of silicates JD Kubicki, JO Sofo, AA Skelton, AV Bandura The Journal of Physical Chemistry C 116 (33), 17479-17491, 2012	41	2012
Interaction of liquid water with the rutile TiO2 (110) surface AA Skelton, TR Walsh Molecular Simulation 33 (4-5), 379-389, 2007	39	2007
Adsorption of arginine–glycine–aspartate tripeptide onto negatively charged rutile (110) mediated by cations: the effect of surface hydroxylation C Wu, M Chen, AA Skelton, PT Cummings, T Zheng ACS Applied Materials & Interfaces 5 (7), 2567-2579, 2013	37	2013
Modeling the interaction between integrin-binding peptide (RGD) and rutile surface: the effect of cation mediation on Asp adsorption C Wu, AA Skelton, M Chen, L Vlček, PT Cummings Langmuir 28 (5), 2799-2811, 2012	36	2012
Green synthesis, characterization and electrochemical sensing of silymarin by ZnO nanoparticles: experimental and DFT studies D Sharma, MI Sabela, S Kanchi, K Bisetty, AA Skelton, B Honarparvar Journal of Electroanalytical Chemistry 808, 160-172, 2018	30	2018
Synthesis, characterization, antiproliferative and molecular docking study of new half sandwich Ir (III), Rh (III) and Ru (II) complexes S Thangavel, M Paulpandi, HB Friedrich, K Murugan, S Kalva, AA Skelton Journal of Inorganic Biochemistry 159, 50-61, 2016	30	2016
Experimental and DFT studies on the selective adsorption of Pb2+ and Zn2+ from aqueous solution by nitrogen-functionalized multiwalled carbon nanotubes OA Oyetade, AA Skelton, VO Nyamori, SB Jonnalagadda, BS Martincigh Separation and Purification Technology 188, 174-187, 2017	26	2017
Modeling the Interaction between Integrin-Binding Peptide (RGD) and Rutile Surface: The Effect of Na⁺ on Peptide Adsorption C Wu, AA Skelton, M Chen, L Vlcek, PT Cummings The Journal of Physical Chemistry C 115 (45), 22375-22386, 2011	24	2011
12-crown-4 ether disrupts the patient brain-derived amyloid-β-fibril trimer: Insight from all-atom molecular dynamics simulations N Agrawal, AA Skelton ACS chemical neuroscience 7 (10), 1433-1441, 2016	22	2016
A critical survey of average distances between catalytic carboxyl groups in glycoside hydrolases NN Mhlongo, AA Skelton, G Kruger, MES Soliman, IH Williams Proteins: Structure, Function, and Bioinformatics 82 (9), 1747-1755, 2014	21	2014
The interaction of NOTA as a bifunctional chelator with competitive alkali metal ions: a DFT study FY Adeowo, B Honarparvar, AA Skelton RSC advances 6 (83), 79485-79496, 2016	20	2016
ReaxFF molecular dynamics simulation for the graphitization of amorphous carbon: a parametric study K Li, H Zhang, G Li, J Zhang, M Bouhadja, Z Liu, AA Skelton, M Barati Journal of Chemical Theory and Computation 14 (5), 2322-2331, 2018	19	2018
Binding of 12-crown-4 with Alzheimer’s Aβ40 and Aβ42 monomers and its effect on their conformation: insight from molecular dynamics simulations N Agrawal, AA Skelton Molecular pharmaceutics 15 (1), 289-299, 2018	18	2018
Direct and quantitative comparison of pixelated density profiles with high-resolution X-ray reflectivity data P Fenter, SS Lee, AA Skelton, PT Cummings Journal of Synchrotron Radiation 18 (2), 257-265, 2011	17	2011

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