Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 5 of 5 for “"polarizable force fields"”.
-
Development of polarizable force fields for proteins
This work describes the development of the polarizable force field for proteins based on classical mechanics, electronic structure theory and the combined quantum mechanical molecular mechanical method. In the first model, the classical force field is augmented with the explicit polarization energy …
-
Fast Polarizable Force Field Computation in Biomolecular Simulations
Polarizable force fields are considered to be the single most significant development in the next-generation force fields used in biomolecular simulations. The self-consistent computation of induced atomic dipoles in a polarizable force field is expensive due to the cost of solving a large dense …
-
Computer-Aided Drug Design of G-quadruplex Structures: Harnessing Polarization for Rational Drug Design
… is the use of the classical Drude oscillator polarizable force field model to more accurately describe GQ dynamics, ion interactions, and ligand binding ener- getics. Through an in-depth characterization of the HIV-1 LTR-III GQ, we reveal how local electric fields and base dipole moments …
-
Exploring the Forces Underlying the Dynamics and Energetics of G-quadruplexes with Polarizable Molecular Dynamics Simulations
… to inaccuracies in their models, namely the nonpolarizable nature of their force fields (FFs). The cutting-edge Drude polarizable FF models electronic degrees of freedom, allowing charge distribution to change in response to its environment. This is an important component for modeling ion-ion …
-
Molecular Modeling of the Synthesis of Zeolites and Related Nanoporous Materials
… we proposed new methods to obtain reliable force-field parameters. These technological and methodological tools are applied in theoretical studies on distinct intermediate steps of the synthesis of zeolites. Infrared spectra of zeolite precursors and zeolite nanocrystals have been derived …