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Dimas Suarez
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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
6312004
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
4032003
Basic surface oxides on carbon materials: a global view
E Fuente, JA Menéndez, D Suárez, MA Montes-Morán
Langmuir 19 (8), 3505-3511, 2003
1652003
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
1352001
SARS-CoV-2 main protease: A molecular dynamics study
D Suárez, N Díaz
Journal of chemical information and modeling 60 (12), 5815-5831, 2020
1242020
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
1121998
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
1052000
Ureases: quantum chemical calculations on cluster models
D Suárez, N Díaz, KM Merz
Journal of the American Chemical Society 125 (50), 15324-15337, 2003
912003
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
892001
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
872001
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
832002
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
821999
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
762001
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
742003
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
672011
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
652006
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
582002
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
552015
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
522010
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
502000
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Articles 1–20