Search results for " Molecular mechanics calculations"

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The Right Answer for the Right Electrostatics: Force Field Methods Are Able to Describe Relative Energies of DNA Guanine Quadruplexes

2014

Different force fields and approximate density functional theory were applied in order to study the rotamer space of the telomeric G-quadruplex DNA. While some force fields show an erratic behavior when it comes to the reproduction of the higher-order DNA conformer space, OPLS and MMFF implementations are able to reproduce the experimentally known energy order. The stabilizing effect of the AA (anti−anti) versus SA (syn−anti) conformer is analyzed applying mechanical bond strength descriptors (compliance constants). The fact that we observe the correct energy order using appropriate force fields is in contrast with results previously reported, which suggested the general inappropriateness o…

OPLSMechanical bondChemistrycomputer.software_genreElectrostaticsForce field (chemistry)Computer Science Applicationschemistry.chemical_compoundClassical mechanicsSettore CHIM/03 - Chimica Generale E InorganicaDFT calculations Molecular mechanics calculations G-quadruplex DNADensity functional theoryData miningPhysical and Theoretical ChemistryGuanine-QuadruplexescomputerConformational isomerismDNAJournal of Chemical Theory and Computation
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