| On the nature of basic sites on carbon surfaces: an overview MA Montes-Morán, D Suárez, JA Menéndez, E Fuente Carbon 42 (7), 1219-1225, 2004 | 644 | 2004 |
| Infrared spectroscopy of carbon materials: a quantum chemical study of model compounds E Fuente, JA Menéndez, MA Díez, D Suárez, MA Montes-Morán The Journal of physical chemistry B 107 (26), 6350-6359, 2003 | 416 | 2003 |
| Basic surface oxides on carbon materials: a global view E Fuente, JA Menéndez, D Suarez, MA Montes-Morán Langmuir 19 (8), 3505-3511, 2003 | 171 | 2003 |
| SARS-CoV-2 main protease: A molecular dynamics study D Suárez, N Díaz Journal of chemical information and modeling 60 (12), 5815-5831, 2020 | 133 | 2020 |
| New developments in applying quantum mechanics to proteins V Gogonea, D Suárez, A van der Vaart, KM Merz Jr Current Opinion in Structural Biology 11 (2), 217-223, 2001 | 133 | 2001 |
| Contribution of the Basal Planes to Carbon Basicity: An Ab Initio Study of the H3O+−π Interaction in Cluster Models MA Montes-Moran, JA Menendez, E Fuente, D Suarez The Journal of Physical Chemistry B 102 (29), 5595-5601, 1998 | 115 | 1998 |
| Zinc Metallo-β-Lactamase from Bacteroides fragilis: A Quantum Chemical Study on Model Systems of the Active Site N Díaz, D Suarez, KM Merz Journal of the American Chemical Society 122 (17), 4197-4208, 2000 | 106 | 2000 |
| Ureases: quantum chemical calculations on cluster models D Suárez, N Díaz, KM Merz Journal of the American Chemical Society 125 (50), 15324-15337, 2003 | 95 | 2003 |
| Molecular Dynamics Simulations of the Mononuclear Zinc-β-lactamase from Bacillus Cereus D Suárez, KM Merz Journal Of The American Chemical Society 123 (16), 3759-3770, 2001 | 89 | 2001 |
| Molecular dynamics study of the IIA binding site in human serum albumin: influence of the protonation state of Lys195 and Lys199 N Díaz, D Suárez, TL Sordo, KM Merz Journal of medicinal chemistry 44 (2), 250-260, 2001 | 88 | 2001 |
| Insights into the structure and dynamics of the dinuclear zinc β-lactamase site from Bacteroides fragilis D Suárez, EN Brothers, KM Merz Biochemistry 41 (21), 6615-6630, 2002 | 83 | 2002 |
| Contribution of pyrone-type structures to carbon basicity: an ab initio study D Suárez, JA Menéndez, E Fuente, MA Montes-Morán Langmuir 15 (11), 3897-3904, 1999 | 81 | 1999 |
| Molecular Dynamics Simulations of the Mononuclear Zinc-β-lactamase from Bacillus c ereus Complexed with Benzylpenicillin and a Quantum Chemical Study of the Reaction Mechanism N Díaz, D Suárez, KM Merz Journal of the American Chemical Society 123 (40), 9867-9879, 2001 | 77 | 2001 |
| Insights into the acylation mechanism of class A β-lactamases from molecular dynamics simulations of the TEM-1 enzyme complexed with benzylpenicillin N Díaz, TL Sordo, KM Merz, D Suárez Journal of the American Chemical Society 125 (3), 672-684, 2003 | 75 | 2003 |
| Entropy calculations of single molecules by combining the rigid–rotor and harmonic-oscillator approximations with conformational entropy estimations from molecular dynamics … E Suarez, N Diaz, D Suarez Journal of chemical theory and computation 7 (8), 2638-2653, 2011 | 69 | 2011 |
| Quantum mechanical and molecular dynamics simulations of ureases and Zn β‐lactamases G Estiu, D Suárez, KM Merz Journal of computational chemistry 27 (12), 1240-1262, 2006 | 65 | 2006 |
| Molecular dynamics simulations of the dinuclear zinc‐β‐lactamase from Bacteroides fragilis complexed with imipenem D Suárez, N Díaz, KM Merz Jr Journal of computational chemistry 23 (16), 1587-1600, 2002 | 58 | 2002 |
| Direct methods for computing single‐molecule entropies from molecular simulations D Suárez, N Díaz Wiley Interdisciplinary Reviews: Computational Molecular Science 5 (1), 1-26, 2015 | 55 | 2015 |
| Ketone–Alcohol Hydrogen‐Transfer Equilibria: Is the Biooxidation of Halohydrins Blocked? FR Bisogno, E García‐Urdiales, H Valdés, I Lavandera, W Kroutil, ... Chemistry–A European Journal 16 (36), 11012-11019, 2010 | 52 | 2010 |
| Hydration of zinc ions: theoretical study of [Zn (H2O) 4](H2O) 82+ and [Zn (H2O) 6](H2O) 62+ N Díaz, D Suárez, KM Merz Jr Chemical Physics Letters 326 (3-4), 288-292, 2000 | 52 | 2000 |
