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51

Insights into the hydrolytic chemistry of molybdocene dichloride based on a theoretical mechanistic study

Suárez, Dimas, Zakarianezhad, Mohammad, López, Ramón

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2013

Language:

english

File:

PDF, 732 KB

english, 2013

52

A combined semiempirical and DFT computational protocol for studying bioorganometallic complexes: Application to molybdocene-cysteine complexes

Suárez, Dimas, Díaz, Natalia, López, Ramón

Journal:

Journal of Computational Chemistry

Year:

2014

Language:

english

File:

PDF, 743 KB

english, 2014

53

Intraneural hybrid granular cell tumor-perineurioma

Izquierdo, Francisco M., Suárez-Vilela, Dimas, Honrado, Emiliano

Journal:

Year:

2013

Language:

english

File:

PDF, 238 KB

english, 2013

54

Direct methods for computing single-molecule entropies from molecular simulations

Suárez, Dimas, Díaz, Natalia

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Year:

2015

Language:

english

File:

PDF, 1.18 MB

english, 2015

55

Acylation of Class A β-lactamases by Penicillins: A Theoretical Examination of the Role of Serine 130 and the β-lactam Carboxylate Group

Díaz, Natalia, Suárez, Dimas, Sordo, Tomás L., Merz, Kenneth M.

Journal:

Journal of Physical Chemistry B

Year:

2001

Language:

english

File:

PDF, 271 KB

english, 2001

56

Ab Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory Methodologies

Suárez, Dimas, Rayón, Víctor M., Díaz, Natalia, Valdés, Haydée

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.32 MB

english, 2011

57

Molecular Dynamics Simulations of Class C β-Lactamase from Citrobacter freundii : Insights into the Base Catalyst for Acylation †

Díaz, Natalia, Suárez, Dimas, Sordo, Tomás L.

Journal:

Year:

2006

Language:

english

File:

PDF, 550 KB

english, 2006

58

Monoligand Zn(II) Complexes: Ab Initio Benchmark Calculations and Comparison with Density Functional Theory Methodologies

Rayón, Víctor M., Valdés, Haydee, Díaz, Natalia, Suárez, Dimas

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 287 KB

english, 2008

59

Alternative Interdomain Configurations of the Full-Length MMP-2 Enzyme Explored by Molecular Dynamics Simulations

Díaz, Natalia, Suárez, Dimas

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 2.75 MB

english, 2012

60

Ureases: Quantum Chemical Calculations on Cluster Models

Suárez, Dimas, Díaz, Natalia, Merz, Kenneth M.

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 508 KB

english, 2003

61

A Theoretical Study of the Aminolysis Reaction of Lysine 199 of Human Serum Albumin with Benzylpenicillin: Consequences for Immunochemistry of Penicillins

Díaz, Natalia, Suárez, Dimas, Sordo, Tomás L., Merz, Kenneth M.

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 321 KB

english, 2001

62

A Computational Study of the Deacylation Mechanism of Human Butyrylcholinesterase †

Suárez, Dimas, Díaz, Natalia, Fontecilla-Camps, Juan, Field, Martin J.

Journal:

Year:

2006

Language:

english

File:

PDF, 687 KB

english, 2006

63

Unraveling the Molecular Structure of the Catalytic Domain of Matrix Metalloproteinase-2 in Complex with a Triple-Helical Peptide by Means of Molecular Dynamics Simulations

Díaz, Natalia, Suárez, Dimas, Valdés, Haydeé

Journal:

Year:

2013

Language:

english

File:

PDF, 4.32 MB

english, 2013

64

Assessing the Protonation State of Drug Molecules: The Case of Aztreonam

Díaz, Natalia, Sordo, Tomás L., Suárez, Dimas, Méndez, Rosa, Villacorta, Javier Martín, Simón, Luis, Rico, Manuel, Jiménez, M. Ángeles

Journal:

Journal of Medicinal Chemistry

Year:

2006

Language:

english

File:

PDF, 215 KB

english, 2006

65

Theoretical Study of the Ion−Molecule Reaction of the Vinyl Cation with Ethane

Campomanes, Pablo, Suárez, Dimas, Sordo, Tomás L.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 177 KB

english, 1999

66

Competition between Wolff Rearrangement and 1,2-Hydrogen Shift in β-Oxy-α-ketocarbenes: Electrostatic and Specific Solvent Effects

Calvo-Losada, Saturnino, Suárez, Dimas, Sordo, Tomás L., Quirante, José J.

Journal:

Journal of Physical Chemistry B

Year:

1999

Language:

english

File:

PDF, 108 KB

english, 1999

67

NH 3 -Assisted Ammonolysis of β-Lactams: A Theoretical Study

Díaz, Natalia, Suárez, Dimas, Sordo, Tomás L.

Journal:

Journal of Organic Chemistry

Year:

1999

Language:

english

File:

PDF, 180 KB

english, 1999

68

Theoretical Study of the Water-Assisted Aminolysis of β-Lactams: Implications for the Reaction between Human Serum Albumin and Penicillins

Díaz, Natalia, Suárez, Dimas, Sordo, Tomás L.

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 238 KB

english, 2000

69

Sampling Assessment for Molecular Simulations Using Conformational Entropy Calculations

Suárez, Dimas, Díaz, Natalia

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 2.63 MB

english, 2014

70

Insights into the Base Catalysis Exerted by the DD-Transpeptidase from Streptomyces K15: A Molecular Dynamics Study †

Díaz, Natalia, Sordo, Tomás L., Suárez, Dimas

Journal:

Year:

2005

Language:

english

File:

PDF, 749 KB

english, 2005

71

Competition between Hetero-Diels−Alder and Chelotropic Addition of Sulfur Dioxide. Theoretical and Experimental Substituent Effects on the Relative Stability of 3,6-Dihydro-1,2-oxathiin-2-oxides (Sultines) and 2,5-Dihydrothiophene-1,1-dioxides (Sulfolenes). Anomeric Effects in Sultine and 6-Substituted Derivatives

Fernández, Tino, Suárez, Dimas, Sordo, José A., Monnat, Frédéric, Roversi, Elena, Estrella de Castro, Antonio, Schenk, Kurt, Vogel, Pierre

Journal:

Journal of Organic Chemistry

Year:

2000

Language:

english

File:

PDF, 53 KB

english, 2000

72

Quantum Chemical Study of Ester Aminolysis Catalyzed by a Single Adenine: A Reference Reaction for the Ribosomal Peptide Synthesis

Suárez, Dimas, Merz, Kenneth M.

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 161 KB

english, 2001

73

Evaluation of the Catalytic Mechanism of AICAR Transformylase by pH-Dependent Kinetics, Mutagenesis, and Quantum Chemical Calculations

Shim, Jae Hoon, Wall, Mark, Benkovic, Stephen J., Díaz, Natalia, Suárez, Dimas, Merz, Kenneth M.

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 160 KB

english, 2001

74

Importance of a Synperiplanar Stepwise Mechanism through Neutral Intermediates in the Aminolysis of Monocyclic β-Lactams: A Theoretical Analysis

Díaz, Natalia, Suárez, Dimas, Sordo, Tomás L.

Journal:

Journal of Organic Chemistry

Year:

1999

Language:

english

File:

PDF, 249 KB

english, 1999

75

Molecular Dynamics Simulations of the TEM-1 β-Lactamase Complexed with Cephalothin

Díaz, Natalia, Suárez, Dimas, Merz,, Kenneth M., Sordo, Tomás L.

Journal:

Journal of Medicinal Chemistry

Year:

2005

Language:

english

File:

PDF, 311 KB

english, 2005

76

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

Díaz, Natalia, Suárez, Dimas, Merz, Kenneth M.

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 350 KB

english, 2001

77

Theoretical Study of the Reaction 1 [:CH 2 ] + CHO + → CH 3+ + CO

Díaz, Natalia, Suárez, Dimas, Sordo, Tomás L.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 161 KB

english, 1998

78

Molecular Dynamics Simulations of Matrix Metalloproteinase 2: Role of the Structural Metal Ions †,‡

Díaz, Natalia, Suárez, Dimas

Journal:

Year:

2007

Language:

english

File:

PDF, 406 KB

english, 2007

79

Insights into the Structure and Dynamics of the Dinuclear Zinc β-Lactamase Site from Bacteroides fragilis †

Suárez, Dimas, Brothers, Edward N., Merz, Kenneth M.

Journal:

Year:

2002

Language:

english

File:

PDF, 597 KB

english, 2002

80

Quantum Chemical Study on the Coordination Environment of the Catalytic Zinc Ion in Matrix Metalloproteinases

Díaz, Natalia, Suárez, Dimas, Sordo, Tomás L.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 306 KB

english, 2006

81

Contribution of the Basal Planes to Carbon Basicity: An Ab Initio Study of the H 3 O + −π Interaction in Cluster Models

Montes-Morán, Miguel A., Menéndez, J. Angel, Fuente, Enrique, Suárez, Dimas

Journal:

Journal of Physical Chemistry B

Year:

1998

Language:

english

File:

PDF, 132 KB

english, 1998

82

Zinc Metallo-β-Lactamase from Bacteroides fragilis : A Quantum Chemical Study on Model Systems of the Active Site

Díaz, Natalia, Suárez, Dimas, Merz, Kenneth M.

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 286 KB

english, 2000

83

Insights into the Acylation Mechanism of Class A β-Lactamases from Molecular Dynamics Simulations of the TEM-1 Enzyme Complexed with Benzylpenicillin

Díaz, Natalia, Sordo, Tomás L., Merz, Kenneth M., Suárez, Dimas

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 454 KB

english, 2003

84

Molecular Dynamics Simulations of the Mononuclear Zinc-β-lactamase from Bacillus Cereus

Suárez, Dimas, Merz, Kenneth M.

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 518 KB

english, 2001

85

T-cell/histiocyte-rich large B-cell lymphoma with zonal expansion of fibroblastic reticulum cells and infiltration by a subpopulation of myeloperoxidase positive histiocytes

Suárez-Vilela, Dimas, Izquierdo, Francisco Miguel, Riera-Velasco, Jose Ramón, Burgo, Patricia Morales-del

Journal:

Pathology - Research and Practice

Year:

2014

Language:

english

File:

PDF, 2.24 MB

english, 2014

86

An Integrated Computational and Experimental Approach to Gaining Selectivity for MMP-2 within the Gelatinase Subfamily

Fabre, Benjamin, Filipiak, Kamila, Díaz, Natalia, Zapico, José María, Suárez, Dimas, Ramos, Ana, de Pascual-Teresa, Beatriz

Journal:

Year:

2014

Language:

english

File:

PDF, 1.61 MB

english, 2014

87

Extensive Simulations of the Full-Length Matrix Metalloproteinase-2 Enzyme in a Prereactive Complex with a Collagen Triple-Helical Peptide

Díaz, Natalia, Suárez, Dimas

Journal:

Year:

2015

Language:

english

File:

PDF, 9.15 MB

english, 2015

88

Chronic necrotizing pulmonary aspergillosis

Parra*, Isabel, Remacha, Antonia, Rezusta, Antonio, Suarez, Dimas, Suarez, José, Antonio Herrera, José, Ramón González, José

Journal:

Medical Mycology

Year:

2004

Language:

english

File:

PDF, 306 KB

english, 2004

89

Alemtuzumab for Refractory Celiac Disease in a Patient at Risk for Enteropathy-Associated T-Cell Lymphoma

Vivas, Santiago, de Morales, José María Ruiz, Ramos, Fernando, Suárez-Vilela, Dimas

Journal:

Boston Medical and Surgical Journal

Year:

2006

Language:

english

File:

PDF, 224 KB

english, 2006

90

Unraveling the distinctive features of hemorrhagic and non-hemorrhagic snake venom metalloproteinases using molecular simulations

de Souza, Raoni Almeida, Díaz, Natalia, Nagem, Ronaldo Alves Pinto, Ferreira, Rafaela Salgado, Suárez, Dimas

Journal:

Journal of Computer-Aided Molecular Design

Year:

2016

Language:

english

File:

PDF, 1.49 MB

english, 2016

91

Combined Papillated Bowen Disease and Clear Cell Atypical Fibroxanthoma

Suárez-Vilela, Dimas, Izquierdo-García, Francisco, Domínguez-Iglesias, Francisco, Méndez-Álvarez, Jose Ramón

Journal:

Case Reports in Dermatology

Year:

2010

Language:

english

File:

PDF, 890 KB

english, 2010

92

Role of the Protonation State on the Structure and Dynamics of Albumin

Díaz, Natalia, Suárez, Dimas

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 13.47 MB

english, 2016

93

Angioimmunoblastic Lymphadenopathy-Like T-Cell Lymphoma: Cutaneous Clinical Onset With Prominent Granulomatous Reaction

Suarez-Vilela, Dimas, Izquierdo-Garcia, Francisco Miguel

Journal:

American Journal of Surgical Pathology

Year:

2003

Language:

english

File:

PDF, 527 KB

english, 2003

94

Mesothelial/Monocytic Incidental Cardiac Excrescence: A Process Mediated by Adhesion Molecules?

Suarez-Vilela, Dimas, Izquierdo-Garcia, Francisco Miguel

Journal:

American Journal of Surgical Pathology

Year:

2005

Language:

english

File:

PDF, 617 KB

english, 2005

95

ChemInform Abstract: The Basicity of Carbons

Montes-Moran, Miguel A., Suarez, Dimas, Menendez, J. Angel, Fuente, Enrique

Journal:

Year:

2013

File:

PDF, 18 KB

2013

96

Podoplanin is Positive Not Only on Follicular Dendritic Cells and Their Tumoral Counterparts, But Also on Reticular Fibroblasts and in Some Tumors of Reticular Fibroblasts

Suárez-Vilela, Dimas, Izquierdo, Francisco M.

Journal:

Applied Immunohistochemistry & Molecular Morphology

Year:

2016

Language:

english

File:

PDF, 81 KB

english, 2016

97

Perineurial Cells in Granular Cell Tumors and Neoplasms With Perineural Invasion

Izquierdo, Francisco, Suárez-Vilela, Dimas, Honrado, Emiliano

Journal:

American Journal of Dermatopathology

Year:

2012

Language:

english

File:

PDF, 1.86 MB

english, 2012

98

Malignant Gastrointestinal Neuroectodermal Tumor Showing Overlapped Immunophenotype With Synovial Sarcoma

Suárez-Vilela, Dimas, Izquierdo, Francisco M., Tojo-Ramallo, Sergio, R. Riera-Velasco, Jose, Escobar-Stein, Juliana

Journal:

American Journal of Surgical Pathology

Year:

2012

Language:

english

File:

PDF, 226 KB

english, 2012

99

Lipoblast-Like Cells in Early Pleomorphic Hyalinizing Angiectatic Tumor

Suarez-Vilela, Dimas, Izquierdo-Garcia, Francisco Miguel

Journal:

American Journal of Surgical Pathology

Year:

2005

Language:

english

File:

PDF, 1.13 MB

english, 2005

100

Conformational and entropy analyses of extended molecular dynamics simulations of α-, β- and γ-cyclodextrins and of the β-cyclodextrin/nabumetone complex

Suárez, Dimas, Díaz, Natalia

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.32 MB

english, 2017