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Full-Text Articles in Computational Chemistry
Computation-Assisted Molecular Discovery For Biomedical Applications: Seeking Small Molecules And Dna Sequences With High Affinity Target Binding, Payam Kelich
Open Access Theses & Dissertations
Binding affinity between two molecules is an essential property in drug and sensor discovery. Several computational and experimental methods exist to find molecules with high binding affinities to desired target molecules. These methods are often complementary, where fast computational methods can be used for the initial screening of molecules, and experimental methods can then screen and determine the molecules of interest and sometimes define the structures of bound complexes. After these steps, computational methods, like molecular dynamics (MD) simulations, can provide detailed insights into atomic interactions and binding, and machine learning approaches can analyze experiment-derived data to discern patterns and …
A Dft Analysis And Simple Hamiltonian Modeling Of A Molecular System Employed For Experimental Evidence Of Quantum Teleportation, Pedro Ulises Medina Gonzalez
A Dft Analysis And Simple Hamiltonian Modeling Of A Molecular System Employed For Experimental Evidence Of Quantum Teleportation, Pedro Ulises Medina Gonzalez
Open Access Theses & Dissertations
Radical ion pairs (RIPs) have been used to demonstrate quantum teleportation in molecular systems for applications in quantum information science. Covalent organic donor-acceptor (D-A) molecules can produce RIPs through photo-induced charge transfer and an additional radical (R) molecule makes quantum teleportation possible. We present the electronic structure and analyze charge transfer excited states of a recently studied [1] D-A-R molecular system using density functional theory. The distances between donor-acceptor and donor-radical are about 12.9 \AA $\,$ and 21.9 \AA, respectively. The excitation energies are calculated using the perturbative delta-SCF method and agree with other conventional excited-state methods and experimental reference …
Advances In One-Electron Self-Interaction-Correction Methods For Accurate And Efficient Self-Interaction-Free Density Functional Calculations, Selim Romero
Open Access Theses & Dissertations
Density functional theory (DFT) is a widely used computational method for studying electronic structures of atoms, molecules, and solids. It provides an exact theory for obtaining ground state energy from the ground state density. However, since the exact exchange-correlation functional remains unknown, approximate exchange-correlation functionals called approximate density approximations (DFAs) are used. The foundation of many DFAs is the local spin density approximation (LSDA). It serves as the starting point for constructing various DFAs. However, DFAs are prone to self-interaction errors (SIE) due to the improper cancellation of the approximate exchange energy and the Coulomb energy. This issue impacts the …
Developing And Applying Computational Methods On Biomolecules, Shengjie Sun
Developing And Applying Computational Methods On Biomolecules, Shengjie Sun
Open Access Theses & Dissertations
Computational biophysics is an interdisciplinary subject that uses numerical algorithms to study the physical principles underlying biological phenomena and processes. Electrostatic interactions play an important role in computational molecular biophysics and their potential impact on disease mechanisms. At distances larger than several Angstroms, electrostatic interactions dominate all other forces, while the alteration of short-range electrostatic pairwise interactions can also have significant effects. The dual nature of electrostatic interactions, being dominant at long-range and specific at short-range, underscores their profound implications for wild-type structure and function. Any disruption of the complex electrostatic network of interactions may abolish wild-type functionality and could …