Nature of multiple weak interactions between volatile anaesthetic isoflurane and apoferritin: A theoretical study

2012 ◽  
Vol 400 ◽  
pp. 137-141
Author(s):  
Wiktor Zierkiewicz
Keyword(s):  
Theoretical Study ◽  
Weak Interactions ◽  
Volatile Anaesthetic

A theoretical study of weak interactions in phenylenediamine homodimer clusters

2016 ◽  
Vol 18 (42) ◽  
pp. 29249-29257 ◽  
Author(s):  
Chengqian Yuan ◽  
Haiming Wu ◽  
Meiye Jia ◽  
Peifeng Su ◽  
Zhixun Luo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Theoretical Study ◽  
Natural Bond Orbital ◽  
Weak Interactions ◽  
Interaction Energies ◽  
Functional Theory ◽  
Weak Intermolecular Interactions

Utilizing dispersion-corrected density functional theory (DFT) calculations, we demonstrate the weak intermolecular interactions of phenylenediamine dimer (pdd) clusters, emphasizing the local lowest energy structures and decomposition of interaction energies by natural bond orbital (NBO) and atoms in molecule (AIM) analyses.

Magneto-structural and theoretical study of the weak interactions in a Mn(II) complex with a very unusual N,O-chelating coordination mode of 2-aminoterephthalate

2017 ◽  
Vol 461 ◽  
pp. 183-191 ◽  
Author(s):  
Sandeepta Saha ◽  
Chirantan Roy Choudhury ◽  
Carlos J. Gómez-García ◽  
Eugenio Garribba ◽  
Antonio Bauzá ◽  
...  
Keyword(s):  
Coordination Mode ◽  
Theoretical Study ◽  
Weak Interactions

scholarly journals Mechanistic Studies on the Intramolecular Cyclization of O-Tosyl Phytosphingosines to Jaspines

2014 ◽  
Vol 9 (8) ◽  
pp. 1934578X1400900
Author(s):  
Ramón Crehuet ◽  
David Mormeneo ◽  
Josep M. Anglada ◽  
Antonio Delgado
Keyword(s):  
Intramolecular Cyclization ◽  
Theoretical Study ◽  
Weak Interactions ◽  
Transition States ◽  
Elementary Reaction ◽  
Cyclization Reaction ◽  
Mechanistic Studies ◽  
Energy Barriers ◽  
Limiting Step

A theoretical study to elucidate the mechanistic aspects involved in the tosylation-cyclization reaction of diastereomeric phytosphingosines 1a-1d to jaspines 4a-4d is presented. The stereochemistry of the starting stereoisomers is crucial for the development of weak interactions, both in the reactants and in the transition states. The analysis of the energy barriers of each elementary reaction is consistent with the observed reluctance of tosylate 2d to undergo cyclization. In addition, the initial tosylation can be identified as the limiting step in cyclizations from 1a and 1b.

The Role of Weak Interactions in Supramolecular Compounds: A Synthetic and Theoretical Study of Novel Elongated Cavitands

2017 ◽  
Vol 2 (27) ◽  
pp. 8337-8345
Author(s):  
Tímea Kégl ◽  
György Csekő ◽  
Gábor Mikle ◽  
Anikó Takátsy ◽  
László Kollár ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Weak Interactions ◽  
Supramolecular Compounds

Theoretical study on two types of weak interactions between methylenecyclopropane and XY (X, Y = H, F, Cl, and Br)

2010 ◽  
Vol 111 (12) ◽  
pp. 3070-3079 ◽  
Author(s):  
Xiaoyan Li ◽  
Lingpeng Meng ◽  
Yanli Zeng ◽  
Xueying Zhang ◽  
Shijun Zheng
Keyword(s):  
Theoretical Study ◽  
Weak Interactions

scholarly journals Experimental and theoretical study of weak interactions in simple molecular solids

2005 ◽  
Vol 61 (a1) ◽  
pp. c331-c332
Author(s):  
B. Civalleri ◽  
D. Viterbo ◽  
R. Bianchi ◽  
G. Croce ◽  
M. Milanesio ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Weak Interactions ◽  
Molecular Solids

Tetracyanometalates of Ni, Pd, and Pt with Cyclic Diquaternary Cations of 2,2‘-Bipyridine and 1,10-Phenanthroline. A Vibrational, Crystallographic, and Theoretical Study of Intermolecular Weak Interactions

2002 ◽  
Vol 41 (17) ◽  
pp. 4396-4404 ◽  
Author(s):  
Pablo Vitoria ◽  
Javier I. Beitia ◽  
Juan M. Gutiérrez-Zorrilla ◽  
Emilio R. Sáiz ◽  
Antonio Luque ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Weak Interactions

THEORETICAL STUDY ON THE FACTORS THAT AFFECT THE STRUCTURE AND STABILITY OF THE ADDUCT OF A NEW PLATINUM ANTICANCER DRUG WITH A DUPLEX DNA

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2939-2949 ◽  
Author(s):  
MUXIN JIA ◽  
WENWEN QU ◽  
ZUOYIN YANG ◽  
GUANGJU CHEN
Keyword(s):  
Molecular Mechanics ◽  
Theoretical Study ◽  
Weak Interactions ◽  
Duplex Dna ◽  
Electron Charge ◽  
Drug Molecule ◽  
Charge Center ◽  
Center Position ◽  
The Stability ◽  
Selection Of

The factors that affect the structures and stability of the adducts of cisamminedichloro(2-methylpyridine)platinum(II) with a duplex DNA were probed into by the mixed quantum chemistry and molecular mechanics (QM/MM), molecular dynamics (MD) and molecular mechanics (MM) methods. It shows that the coordinate bonds between Pt and N7G, the hydrogen bond between the amine and O6G, the weak interactions between drug molecule and DNA and the positive electron charge center position of the drug molecule in the adduct affect the stability and the steric selection of the adduct greatly. And in return the structure of the adduct determine the comparatively strengths of the coordinate bonds in the adduct.

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