| Folding dynamics of the Trp-cage miniprotein: evidence for a native-like intermediate from combined time-resolved vibrational spectroscopy and molecular dynamics simulations H Meuzelaar, KA Marino, A Huerta-Viga, MR Panman, LEJ Smeenk, ... The Journal of Physical Chemistry B 117 (39), 11490-11501, 2013 | 84 | 2013 |
| Atomic-scale insight and design principles for turbine engine thermal barrier coatings from theory KA Marino, B Hinnemann, EA Carter Proceedings of the National Academy of Sciences 108 (14), 5480-5487, 2011 | 61 | 2011 |
| The effect of platinum on Al diffusion kinetics in β-NiAl: Implications for thermal barrier coating lifetime KA Marino, EA Carter Acta Materialia 58 (7), 2726-2737, 2010 | 57 | 2010 |
| Impact of lipid composition and receptor conformation on the spatio-temporal organization of μ-opioid receptors in a multi-component plasma membrane model KA Marino, D Prada-Gracia, D Provasi, M Filizola PLoS computational biology 12 (12), e1005240, 2016 | 52 | 2016 |
| Molecular details of dimerization kinetics reveal negligible populations of transient µ-opioid receptor homodimers at physiological concentrations D Meral, D Provasi, D Prada-Gracia, J Möller, K Marino, MJ Lohse, ... Scientific reports 8 (1), 7705, 2018 | 45 | 2018 |
| The effect of platinum on defect formation energies in β-NiAl KA Marino, EA Carter Acta Materialia 56 (14), 3502-3510, 2008 | 45 | 2008 |
| The effect of a widespread cancer-causing mutation on the inactive to active dynamics of the B-Raf kinase KA Marino, L Sutto, FL Gervasio Journal of the American Chemical Society 137 (16), 5280-5283, 2015 | 42 | 2015 |
| Confinement-induced states in the folding landscape of the Trp-cage miniprotein KA Marino, PG Bolhuis The Journal of Physical Chemistry B 116 (39), 11872-11880, 2012 | 40 | 2012 |
| First-principles characterization of Ni diffusion kinetics in -NiAl KA Marino, EA Carter Physical Review B 78 (18), 184105, 2008 | 40 | 2008 |
| Insights into the function of opioid receptors from molecular dynamics simulations of available crystal structures KA Marino, Y Shang, M Filizola British journal of pharmacology 175 (14), 2834-2845, 2018 | 35 | 2018 |
| Multiple state transition interface sampling of alanine dipeptide in explicit solvent WN Du, KA Marino, PG Bolhuis The Journal of chemical physics 135 (14), 2011 | 31 | 2011 |
| Ni and Al diffusion in Ni-rich NiAl and the effect of Pt additions KA Marino, EA Carter Intermetallics 18 (8), 1470-1479, 2010 | 24 | 2010 |
| Investigating small-molecule ligand binding to G protein-coupled receptors with biased or unbiased molecular dynamics simulations KA Marino, M Filizola Computational Methods for GPCR Drug Discovery, 351-364, 2018 | 19 | 2018 |
| The effect of platinum on diffusion kinetics in β‐NiAl: implications for thermal barrier coating lifetimes KA Marino, EA Carter ChemPhysChem 10 (1), 226-235, 2009 | 17 | 2009 |
| Synthesis of Quinuclidines by Intramolecular Silver‐Catalysed Amine Additions to Alkynes AC Breman, A Ruiz‐Olalla, JH van Maarseveen, S Ingemann, H Hiemstra European Journal of Organic Chemistry 2014 (33), 7413-7425, 2014 | 11 | 2014 |
| Design of a systemic small molecule clinical STING agonist using physics-based simulations and artificial intelligence BK Allen, MM Kulkarni, B Chamberlain, T Dwight, C Koh, R Samant, ... Biorxiv, 2022.05. 23.493001, 2022 | 10 | 2022 |
| Oxoacridinyl acetic acid derivatives and methods of use BT CHAMBERLAIN, JM Rice, FE JERNIGAN III, W SHERMAN, ... | 3 | 2019 |
| Erratum: First-principles characterization of Ni diffusion kinetics in [Phys. Rev. B 78, 184105 (2008)] KA Marino, EA Carter Physical Review B 80 (6), 069901, 2009 | 2 | 2009 |
| Oxoacridinyl acetic acid derivatives and methods of use BK Allen, BT Chamberlain, TA Dwight, H Huang, Z Lin, KA Marino, D Niu, ... US Patent App. 17/611,684, 2022 | 1 | 2022 |
| Inaugural article by a recently elected academy member: From the cover: Atomic-scale insight and design principles for turbine engine thermal barrier coatings from theory KA Marino, B Hinnemann, EA Carter Proceedings of the National Academy of Sciences of the United States of …, 2011 | 1 | 2011 |
