| GPU-Accelerated All-atom Particle-Mesh Ewald Continuous Constant pH Molecular Dynamics in Amber JA Harris, R Liu, V Martins de Oliveira, EA Vázquez-Montelongo, ... Journal of Chemical Theory and Computation 18 (12), 7510-7527, 2022 | 48 | 2022 |
| LICHEM 1.1: recent improvements and new capabilities H Gökcan, EA Vázquez-Montelongo, GA Cisneros Journal of chemical theory and computation 15 (5), 3056-3065, 2019 | 39 | 2019 |
| Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids EA Vázquez-Montelongo, JE Vázquez-Cervantes, GA Cisneros International Journal of Molecular Sciences 21 (3), 697, 2020 | 35 | 2020 |
| Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4] EA Vázquez-Montelongo, JE Vázquez-Cervantes, GA Cisneros Molecules 23 (11), 2830, 2018 | 14 | 2018 |
| Multipolar/polarizable molecular dynamics simulations of Liquid–Liquid extraction of benzene from hydrocarbons using ionic liquids EA Vazquez-Montelongo, GA Cisneros, HM Flores-Ruiz Journal of Molecular Liquids 296, 111846, 2019 | 13 | 2019 |
| Computational Investigation of a Series of Small Molecules as Potential Compounds for Lysyl Hydroxylase-2 (LH2) Inhibition Y Maghsoud, EA Vázquez-Montelongo, X Yang, C Liu, Z Jing, J Lee, ... Journal of Chemical Information and Modeling 63 (3), 986-1001, 2023 | 9 | 2023 |
| Computational investigations of selected enzymes from two iron and α-ketoglutarate-dependent families MB Berger, AR Walker, EA Vázquez-Montelongo, GA Cisneros Physical Chemistry Chemical Physics 23 (39), 22227-22240, 2021 | 9 | 2021 |
| Ground State Destabilization in Uracil DNA Glycosylase: Let’s Not Forget “Tautomeric Strain” in Substrates R Das, EA Vázquez-Montelongo, GA Cisneros, JI Wu Journal of the American Chemical Society 141 (35), 13739-13743, 2019 | 8 | 2019 |
| Unleashing the Potential of 1, 3-Diketone Analogues as Selective LH2 Inhibitors J Lee, H Guo, S Wang, Y Maghsoud, EA Vázquez-Montelongo, Z Jing, ... ACS Medicinal Chemistry Letters 14 (10), 1396-1403, 2023 | 7* | 2023 |
| Quantum Descriptors for Predicting and Understanding the Structure–Activity Relationships of Michael Acceptor Warheads R Liu, EA Vázquez-Montelongo, S Ma, J Shen Journal of Chemical Information and Modeling 63 (15), 4912-4923, 2023 | 7 | 2023 |
| Computational investigation of non-covalent interactions in 1-butyl 3-methylimidazolium/bis (trifluoromethylsulfonyl) imide [BMIm][Tf2N] in EMD and NEMD EG Blanco-Díaz, EA Vázquez-Montelongo, GA Cisneros, ... The Journal of Chemical Physics 148 (5), 2018 | 6 | 2018 |
| Characterizing Hydrogen-Bond Interactions in Pyrazinetetracarboxamide Complexes: Insights from Experimental and Quantum Topological Analyses J Lohrman, EA Vázquez-Montelongo, S Pramanik, VW Day, MA Hix, ... Inorganic chemistry 57 (16), 9775-9778, 2018 | 5 | 2018 |
| Computational Study of Intermolecular Interactions in Complex Chemical Systems EA Vázquez Montelongo https://digital.library.unt.edu/ark:/67531/metadc1703283/m2/1/high_res_d …, 2020 | | 2020 |
| Electrochemical study for the gold/ionic liquid interface using multipolar/polarizable force fields EAV Montelongo, GA Cisneros, Q Wu American Chemical Society SciMeetings 1 (1), 2020 | | 2020 |
| QM/MM simulations of the rate limiting step in the dealkylation reaction catalyzed by ALKBH2 and ALKBH3 EAV Montelongo, GA Cisneros, AR Walker American Chemical Society SciMeetings 1 (1), 2020 | | 2020 |
| Development of AMOEBA parameters for ionic liquids from density-based energy decomposition analysis (DEDA) EV Montelongo, Q Wu, G Cisneros ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| Computational investigation of intermolecular interactions between functionalized single-walled carbon nanotubes and polyethylene terephthalate EAV Montelongo, A Rico-Campos, D Aztatzi-Pluma, J Francisco Alvarado, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255, 2018 | | 2018 |
| Unraveling the nature of hydrogen bonds in pincer pyrazine Pd complexes with a quantum topological criterion EAV Montelongo, J Lohrman, H Telikepalli, V Day, M Hix, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255, 2018 | | 2018 |
| Hybrid quantum mechanics/molecular mechanics calculations (QM/MM) for the limiting step dealkylation reaction catalyzed by ALKBH3 EA Vázquez-Montelongo, H Gökcan, AR Walker, GA Cisneros | | |
G Andrés CisnerosUniversity of Texas at Dallasایمیل تأیید شده در utdallas.edu