Revealing the Role of Water in the Acid−Base Interaction between the Phosphate Groups of DNA and the Amino Acid Side Chains of Proteins:  A Density Functional Theory Study of Molecular Models

2000 ◽  
Vol 104 (9) ◽  
pp. 2148-2153 ◽  
Author(s):  
Alexander Pelmenschikov ◽  
Xiaodong Yin ◽  
Jerzy Leszczynski
Keyword(s):  
Density Functional ◽  
Molecular Models ◽  
Density Functional Theory Study ◽  
Acid Base ◽  
Base Interaction ◽  
Functional Theory ◽  
Amino Acid Side Chains ◽  
Phosphate Groups ◽  
Acid Base Interaction

Bis(cyclopentadienyl)dihydrido Mo and W complexes as Lewis bases — A computational study about their adducts with BX3 (X = F, Cl) and Al(CH3)3

2009 ◽  
Vol 87 (10) ◽  
pp. 1406-1414 ◽  
Author(s):  
Mario Amati ◽  
Francesco Lelj
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Computational Study ◽  
Computational Investigation ◽  
Acid Base ◽  
Base Interaction ◽  
Lewis Bases ◽  
Functional Methods ◽  
Acid Base Interaction

A computational investigation about the Lewis acid–base adducts between bases Cp2MH2 (M = Mo, W) and acids BX3 (X = F, Cl) and Al(CH3)3 is presented. Density functional methods based on pure and hybrid correlation-exchange functionals and relativistic corrections based on the zero order relativistic approximation (ZORA) have been applied. A comparison with experimental data has been addressed to give insights about the nature of the acid–base interaction with the aim to evaluate the role of the transition metal in charge donation toward the acid centre. In this respect, the likelihood of proposed criteria for recognizing the presence of transition-metal direct charge donation has been discussed.

scholarly journals DFT Studies of Graphene-Functionalised Derivatives of Capecitabine

2017 ◽  
Vol 72 (12) ◽  
pp. 1131-1138 ◽  
Author(s):  
Mehdi Aramideh ◽  
Mahmoud Mirzaei ◽  
Ghadamali Khodarahmi ◽  
Oğuz Gülseren
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Atomic Scale ◽  
Phase System ◽  
Molecular Models ◽  
Functional Theory ◽  
Atomic Properties ◽  
Scale Properties ◽  
Derivatives Of

AbstractCancer is one of the major problems for so many people around the world; therefore, dedicating efforts to explore efficient therapeutic methodologies is very important for researchers of life sciences. In this case, nanostructures are expected to be carriers of medicinal compounds for targeted drug design and delivery purposes. Within this work, the graphene (Gr)-functionalised derivatives of capecitabine (CAP), as a representative anticancer, have been studied based on density functional theory calculations. Two different sizes of Gr molecular models have been used for the functionalisation of CAP counterparts, CAP-Gr3 and CAP-Gr5, to explore the effects of Gr-functionalisation on the original properties of CAP. All singular and functionalised molecular models have been optimised and the molecular and atomic scale properties have been evaluated for the optimised structures. Higher formation favourability has been obtained for CAP-Gr5 in comparison with CAP-Gr3 and better structural stability has been obtained in the water-solvated system than the isolated gas-phase system for all models. The CAP-Gr5 model could play a better role of electron transferring in comparison with the CAP-Gr3 model. As a concluding remark, the molecular properties of CAP changed from singular to functionalised models whereas the atomic properties remained almost unchanged, which is expected for a carrier not to use significant perturbations to the original properties of the carried counterpart.

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