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
246 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
159 2009 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
130 2015 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
116 2014 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
93 2011 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
82 2018 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
81 2017 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
71 2018 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
63 2012 Comment on “Structure and dynamics of liquid water on rutile TiO DJ Wesolowski, JO Sofo, AV Bandura, Z Zhang, E Mamontov, M Předota, ...
Physical Review B—Condensed Matter and Materials Physics 85 (16), 167401, 2012
61 2012 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
47 2012 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
44 2016 Interaction of liquid water with the rutile TiO2 (110) surface AA Skelton, TR Walsh
Molecular Simulation 33 (4-5), 379-389, 2007
44 2007 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
41 2016 Interplay between electrostatic and hydrophobic interactions in the pH-dependent adsorption of ibuprofen onto acid-functionalized multiwalled carbon nanotubes OA Oyetade, BS Martincigh, AA Skelton
The Journal of Physical Chemistry C 122 (39), 22556-22568, 2018
40 2018 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
38 2014 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
38 2013 Structure and function of Alzheimer’s amyloid βeta proteins from monomer to fibrils: a mini review N Agrawal, AA Skelton
The protein journal 38, 425-434, 2019
31 2019 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
29 2018 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
29 2016 
Peter T. CummingsSchool of Engineering and Physical Sciences, Heriot-Watt UniversityVerified email at vanderbilt.edu