Molecular Mechanics
Comparative Molecular Mechanics and Quantum Mechanics Study of Monohydration of Nucleic Acid Bases
... supersonic molecular beam using optical spectroscopy and comparison with theoretical re- sults enabled the determination of the ionization energies of microhydrated DNA bases [11] and of tautomers of hydrated ...
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The use of ligand field molecular mechanics and related tools in the design of novel spin crossover complexes
... The first published example of the use of LFMM (at the time termed d-orbital molecular mechanics for inorganics or DOMMINO) was in the study of a series of four and six coordinate copper (II) saturated ...
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Molecular mechanics and quantum mechanical modeling of hexane soot structure and interactions with pyrene
... (MO) or density functional theory (DFT) quantum mechanical calculations are generally more reliable than molecular mechanics results because the quantum methods solve for the electron density of a given ...
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Infrared Spectrum and Sites of Action of Sanguinarine by Molecular Mechanics and ab initio Methods
... form molecular complexes with nucleic acid structures and have attracted recent attention for their prospective clinical and pharmacological ...some molecular properties that characterize its main sites of ...
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Determination of interaction in the inclusion complex of zwitterionic phenylalanine and β-cyclodextrin: (molecular mechanics study)
... The formation of inclusion complexes between zwitterionic phenylalanine and β cyclodextrin was theoretical studied by molecular mechanics using MM+ force field implemented in Hyperchem 7.5 software. In the ...
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Introduction to Molecular Mechanics C. David Sherrill School of Chemistry and Biochemistry Georgia Institute of Technology
... Molecular mechanics requires many parameters, e.g., R AB 0 , k AB , θ 0 ABC , k ABC , V n ABCD , etc. Assuming there are 30 atoms which form bonds with each other, there are 30 4 /2 torsional parameters for ...
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Enzyme Immobilization on Polymer Membranes: A Quantum and Molecular Mechanics Study
... Advanced modeling aimed at describing the enzyme adsorption on polymeric membranes surface was developed in this work. In particular, the immobilization of phosphotriesterase (PTE) on polysulfone (PSU) surface was ...
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Conformational Analysis of the 14 Membred Unsymmetrical Macrodiolides Using Quantum and Molecular Mechanics, Implication in the Colletallol Behavior
... that molecular mechanics, despite the fact that it is based on parameterization, is still, a reliable tool to predict quickly the conformational preference of organic molecules, particularly for macrocycles ...
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Simulation of 5 Fluorouracil Intercalated into Montmorillonite Using Spartan ’14: Molecular Mechanics, PM3, and Hartree Fock
... Molecular mechanics calculations, based on equations such as the one below, are used to investi- gate a colorectal cancer drug, 5-fluorouracil, intercalated into a clay, ...
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Theoretical Studies of AQP4 in Water and Gas Phases, Nano Simulation of the Monte Carlo Method by Molecular Mechanics Force Fields
... (quantum mechanics/molecular mechanics) hybrid ...a molecular simulation method that cooperates with both QM (accuracy) and MM (speed) calculations, thus allowing to study of chemical ...
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Theoretical Study of Molecular mechanics Methods on MgSO4Drug- Carbon Nano Cone
... 2.1. Molecular Mechanics (Monte Carlo Simulation) Monte Carlo is a term used in many fields of science, engineering, statistics and mathematics to mean entirely different ...of molecular properties ...
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Molecular Mechanics Based Study of Molecular Orbitals of Ruthenium (II) Iodide
... The study materials of this paper are ruthenium (II) iodide. The 3D modeling and geometry optimization of the ruthenium (II) iodide have been done by CAChe software using molecular mechanics with EHT ...
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Study of Molecular Orbitals of Ruthenium (II) Chloride Based on Molecular Mechanics
... the molecular orbitals of ruthenium (II) chloride, in order to study the extent of contribution of 4d, 5s and 5p orbitals in the formation of molecular ...using molecular mechanics with EHT ...
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CONFORMATIONAL ANALYSIS OF THETHREO AND ERYTHRO DIASTEREOMERIC FORMS OF A GUAIACYL â-O-4 DIMER USING MOLECULAR MECHANICS CALCULATIONS
... occupied molecular orbitals HOMOs ( donor) and lowest unoccupied molecular orbitals LUMOs ( acceptor) and their energy gap reflect the chemical ...
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Simulating the Infrared Spectrum and the Molecular Energy Spectrum of NaC 60 using Molecular Mechanics and Density Functional Theory Method Respectively
... molecule, sp 2 -like hybridization of molecular bonds and weak van der Waals intermolecular interaction result, in particular, in high stability towards isotropic deformation at high pressure. The phase ...
6
Application of X-ray Diffraction Methods and Molecular Mechanics Simulations to Structure Determination and Cotton Fiber Analysis
... SHELXTL is an integrated system of computer programs for the determination and refinement of crystal structures using diffraction data, and provides simple steps for publication of the results. The program XS is used to ...
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Developing accurate molecular mechanics force fields for conjugated molecular systems
... where molecular dynamics simulations are used to generate structures that are therefore analysed with electronic structure methods, because it is possible to build force fields that are consistent with the ...
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Improved NOE fitting for flexible molecules based on molecular mechanics data – a case study with S adenosylmethionine
... The simulations were carried out for SAM in the +1 charged state in explicit solvent, using the SPC/E 55 water model. The simulations were conducted at a temperature of 300 K using periodic boundary conditions. In total ...
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Design of Molecules and Materials for Applications in Clean Energy, Catalysis and Molecular Machines Through Quantum Mechanics, Molecular Dynamics and Monte Carlo Simulations
... metal-organic complexes) and molecular architectures (rotaxanes, hydrogels). This thesis is orga- nized in seven chapters and shows that it is crucial to understand the scale of the system to be studied, the ...
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