| Revisiting OPLS force field parameters for ionic liquid simulations B Doherty, X Zhong, S Gathiaka, B Li, O Acevedo Journal of chemical theory and computation 13 (12), 6131-6145, 2017 | 417 | 2017 |
| D3R grand challenge 2015: evaluation of protein–ligand pose and affinity predictions S Gathiaka, S Liu, M Chiu, H Yang, JA Stuckey, YN Kang, J Delproposto, ... Journal of computer-aided molecular design 30, 651-668, 2016 | 215 | 2016 |
| D3R Grand Challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies Z Gaieb, S Liu, S Gathiaka, M Chiu, H Yang, C Shao, VA Feher, ... Journal of computer-aided molecular design 32, 1-20, 2018 | 202 | 2018 |
| Identification of PLX 4032‐resistance mechanisms and implications for novel RAF inhibitors J Choi, SF Landrette, T Wang, P Evans, A Bacchiocchi, R Bjornson, ... Pigment cell & melanoma research 27 (2), 253-262, 2014 | 60 | 2014 |
| Odd–Even Effect in the Hydrophobicity of n-Alkanethiolate Self-Assembled Monolayers Depends upon the Roughness of the Substrate and the Orientation of the … LB Newcomb, ID Tevis, MBJ Atkinson, SM Gathiaka, RE Luna, M Thuo Langmuir 30 (40), 11985-11992, 2014 | 55 | 2014 |
| Limits to the Effect of Substrate Roughness or Smoothness on the Odd–Even Effect in Wetting Properties of n-Alkanethiolate Monolayers J Chen, Z Wang, S Oyola-Reynoso, SM Gathiaka, M Thuo Langmuir 31 (25), 7047-7054, 2015 | 38 | 2015 |
| A remodeled protein arginine methyltransferase 1 (PRMT1) generates symmetric dimethylarginine S Gui, S Gathiaka, J Li, J Qu, O Acevedo, JM Hevel Journal of Biological Chemistry 289 (13), 9320-9327, 2014 | 38 | 2014 |
| Understanding Keesom interactions in monolayer-based large-area tunneling junctions J Chen, M Kim, S Gathiaka, SJ Cho, S Kundu, HJ Yoon, MM Thuo The journal of physical chemistry letters 9 (17), 5078-5085, 2018 | 33 | 2018 |
| Role of molecular dipoles in charge transport across large area molecular junctions delineated using isomorphic self-assembled monolayers J Chen, S Gathiaka, Z Wang, M Thuo The Journal of Physical Chemistry C 121 (43), 23931-23938, 2017 | 31 | 2017 |
| Effect of substrate morphology on the odd–even effect in hydrophobicity of self-assembled monolayers Z Wang, J Chen, SM Gathiaka, S Oyola-Reynoso, M Thuo Langmuir 32 (40), 10358-10367, 2016 | 27 | 2016 |
| Discovery and optimization of rationally designed bicyclic inhibitors of human arginase to enhance cancer immunotherapy MJ Mitcheltree, D Li, A Achab, A Beard, K Chakravarthy, M Cheng, H Cho, ... ACS Medicinal Chemistry Letters 11 (4), 582-588, 2020 | 24 | 2020 |
| Determination of antiplasmodial activity and binding affinity of curcumin and demethoxycurcumin towards PfTrxR R Munigunti, S Gathiaka, O Acevedo, R Sahu, B Tekwani, AI Calderón Natural product research 28 (6), 359-364, 2014 | 20 | 2014 |
| Understanding protein arginine methyltransferase 1 (PRMT1) product specificity from molecular dynamics S Gathiaka, B Boykin, T Cáceres, JM Hevel, O Acevedo Bioorganic & medicinal chemistry 24 (20), 4949-4960, 2016 | 16 | 2016 |
| Exploring the catalytic mechanism of alkanesulfonate monooxygenase using molecular dynamics K Armacost, J Musila, S Gathiaka, HR Ellis, O Acevedo Biochemistry 53 (20), 3308-3317, 2014 | 15 | 2014 |
| Design, development and evaluation of novel dual PPARδ/PPARγ agonists S Gathiaka, G Nanayakkara, T Boncher, O Acevedo, J Wyble, S Patel, ... Bioorganic & medicinal chemistry letters 23 (3), 873-879, 2013 | 15 | 2013 |
| Structure-based discovery of proline-derived arginase inhibitors with improved oral bioavailability for immuno-oncology M Lu, H Zhang, D Li, M Childers, Q Pu, RL Palte, S Gathiaka, TW Lyons, ... ACS Medicinal Chemistry Letters 12 (9), 1380-1388, 2021 | 14 | 2021 |
| Characterization of PfTrxR inhibitors using antimalarial assays and in silicotechniques R Munigunti, S Gathiaka, O Acevedo, R Sahu, B Tekwani, AI Calderón Chemistry Central Journal 7, 1-7, 2013 | 12 | 2013 |
| Comprehensive strategies to bicyclic prolines: applications in the synthesis of potent arginase inhibitors D Li, H Zhang, TW Lyons, M Lu, A Achab, Q Pu, M Childers, ... ACS Medicinal Chemistry Letters 12 (11), 1678-1688, 2021 | 8 | 2021 |
| Cryo-EM structures of inhibitory antibodies complexed with arginase 1 provide insight into mechanism of action RL Palte, V Juan, Y Gomez-Llorente, MA Bailly, K Chakravarthy, X Chen, ... Communications Biology 4 (1), 927, 2021 | 6 | 2021 |
| Application of ionic liquids in pot-in-pot reactions S Çınar, MD Schulz, S Oyola-Reynoso, DK Bwambok, SM Gathiaka, ... Molecules 21 (3), 272, 2016 | 5 | 2016 |
